tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C137H170F7N17O15S10 — CID 159135795

IUPACtert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCC2.CC(F)(F)CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.CC(F)(F)CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.CCCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.CCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCCCC3)sc2c1CCCC2
InChIInChI=1S/C30H38F2N4O3S2.C29H36F2N4O3S2.C29H38N4O3S2.C26H31N3O3S2.C23H27F3N2O3S2/c1-29(2,3)39-27(37)24-20-9-5-6-10-22(20)40-25(24)34-28(38)33-17-21-19-11-15-35(16-12-30(4,31)32)18-23(19)41-26(21)36-13-7-8-14-36;1-28(2,3)38-26(36)23-19-9-5-6-10-21(19)39-24(23)33-27(37)32-15-20-18-11-14-34(17-29(4,30)31)16-22(18)40-25(20)35-12-7-8-13-35;1-5-13-32-16-12-19-21(26(38-23(19)18-32)33-14-8-9-15-33)17-30-28(35)31-25-24(27(34)36-29(2,3)4)20-10-6-7-11-22(20)37-25;1-2-32-25(30)22-18-11-6-7-13-21(18)33-23(22)28-26(31)27-16-19-17-10-4-3-5-12-20(17)34-24(19)29-14-8-9-15-29;1-22(2,3)31-20(29)17-13-8-6-10-16(13)33-19(17)28-21(30)27-11-14-12-7-4-5-9-15(12)32-18(14)23(24,25)26/h7-8,13-14H,5-6,9-12,15-18H2,1-4H3,(H2,33,34,38);7-8,12-13H,5-6,9-11,14-17H2,1-4H3,(H2,32,33,37);8-9,14-15H,5-7,10-13,16-18H2,1-4H3,(H2,30,31,35);8-9,14-15H,2-7,10-13,16H2,1H3,(H2,27,28,31);4-11H2,1-3H3,(H2,27,28,30)
InChIKeyKHLYPWDSNJKQDI-UHFFFAOYSA-N
MW2748.63 g/mol
LogP33.17
Rot. Bonds32

About tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 159135795) has the molecular formula C137H170F7N17O15S10 and a molecular weight of 2748.63 g/mol. Its IUPAC name is tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID159135795
Molecular FormulaC137H170F7N17O15S10
Molecular Weight2748.63 g/mol
Exact Mass2746.02
IUPAC Nametert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCC2.CC(F)(F)CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.CC(F)(F)CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.CCCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.CCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCCCC3)sc2c1CCCC2
InChIInChI=1S/C30H38F2N4O3S2.C29H36F2N4O3S2.C29H38N4O3S2.C26H31N3O3S2.C23H27F3N2O3S2/c1-29(2,3)39-27(37)24-20-9-5-6-10-22(20)40-25(24)34-28(38)33-17-21-19-11-15-35(16-12-30(4,31)32)18-23(19)41-26(21)36-13-7-8-14-36;1-28(2,3)38-26(36)23-19-9-5-6-10-21(19)39-24(23)33-27(37)32-15-20-18-11-14-34(17-29(4,30)31)16-22(18)40-25(20)35-12-7-8-13-35;1-5-13-32-16-12-19-21(26(38-23(19)18-32)33-14-8-9-15-33)17-30-28(35)31-25-24(27(34)36-29(2,3)4)20-10-6-7-11-22(20)37-25;1-2-32-25(30)22-18-11-6-7-13-21(18)33-23(22)28-26(31)27-16-19-17-10-4-3-5-12-20(17)34-24(19)29-14-8-9-15-29;1-22(2,3)31-20(29)17-13-8-6-10-16(13)33-19(17)28-21(30)27-11-14-12-7-4-5-9-15(12)32-18(14)23(24,25)26/h7-8,13-14H,5-6,9-12,15-18H2,1-4H3,(H2,33,34,38);7-8,12-13H,5-6,9-11,14-17H2,1-4H3,(H2,32,33,37);8-9,14-15H,5-7,10-13,16-18H2,1-4H3,(H2,30,31,35);8-9,14-15H,2-7,10-13,16H2,1H3,(H2,27,28,31);4-11H2,1-3H3,(H2,27,28,30)
InChIKeyKHLYPWDSNJKQDI-UHFFFAOYSA-N
XLogP33.17
TPSA366.59 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms186
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002748.63
LogP ≤ 533.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 159135795) is tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCC2.CC(F)(F)CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.CC(F)(F)CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.CCCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.CCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCCCC3)sc2c1CCCC2.
What is the InChIKey of tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KHLYPWDSNJKQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N4O3S2.C29H36F2N4O3S2.C29H38N4O3S2.C26H31N3O3S2.C23H27F3N2O3S2/c1-29(2,3)39-27(37)24-20-9-5-6-10-22(20)40-25(24)34-28(38)33-17-21-19-11-15-35(16-12-30(4,31)32)18-23(19)41-26(21)36-13-7-8-14-36;1-28(2,3)38-26(36)23-19-9-5-6-10-21(19)39-24(23)33-27(37)32-15-20-18-11-14-34(17-29(4,30)31)16-22(18)40-25(20)35-12-7-8-13-35;1-5-13-32-16-12-19-21(26(38-23(19)18-32)33-14-8-9-15-33)17-30-28(35)31-25-24(27(34)36-29(2,3)4)20-10-6-7-11-22(20)37-25;1-2-32-25(30)22-18-11-6-7-13-21(18)33-23(22)28-26(31)27-16-19-17-10-4-3-5-12-20(17)34-24(19)29-14-8-9-15-29;1-22(2,3)31-20(29)17-13-8-6-10-16(13)33-19(17)28-21(30)27-11-14-12-7-4-5-9-15(12)32-18(14)23(24,25)26/h7-8,13-14H,5-6,9-12,15-18H2,1-4H3,(H2,33,34,38);7-8,12-13H,5-6,9-11,14-17H2,1-4H3,(H2,32,33,37);8-9,14-15H,5-7,10-13,16-18H2,1-4H3,(H2,30,31,35);8-9,14-15H,2-7,10-13,16H2,1H3,(H2,27,28,31);4-11H2,1-3H3,(H2,27,28,30).
What are the key properties of tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 2748.63 g/mol, XLogP of 33.17, 32 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(3,3-difluorobutyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2,2-difluoropropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-[(2-pyrrol-1-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 159135795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).