tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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

C138H173ClF5N15O15S10 — CID 158565271

IUPACtert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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
SMILESCC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccc(F)cc3Cl)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C3CC3)sc3c2CCCC3)sc2c1CCCC2.CC(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.CN1CCc2c(sc(C(F)(F)F)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCCC3)C1
InChIInChI=1S/C29H32ClFN2O3S2.C29H37FN4O3S2.C29H38N4O3S2.C26H34N2O3S2.C25H32F3N3O3S2/c1-29(2,3)36-27(34)24-19-9-5-7-11-23(19)38-26(24)33-28(35)32-15-20-17-8-4-6-10-22(17)37-25(20)18-13-12-16(31)14-21(18)30;1-18(30)16-33-14-11-19-21(26(39-23(19)17-33)34-12-7-8-13-34)15-31-28(36)32-25-24(27(35)37-29(2,3)4)20-9-5-6-10-22(20)38-25;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;1-26(2,3)31-24(29)21-17-9-5-7-11-20(17)33-23(21)28-25(30)27-14-18-16-8-4-6-10-19(16)32-22(18)15-12-13-15;1-24(2,3)34-22(32)19-15-8-6-5-7-9-17(15)36-21(19)30-23(33)29-12-16-14-10-11-31(4)13-18(14)35-20(16)25(26,27)28/h12-14H,4-11,15H2,1-3H3,(H2,32,33,35);7-8,12-13,18H,5-6,9-11,14-17H2,1-4H3,(H2,31,32,36);8-9,14-15H,5-7,10-13,16-18H2,1-4H3,(H2,30,31,35);15H,4-14H2,1-3H3,(H2,27,28,30);5-13H2,1-4H3,(H2,29,30,33)
InChIKeyHRJXRHBOIBVZDZ-UHFFFAOYSA-N
MW2733.10 g/mol
LogP34.38
Rot. Bonds28

About tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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 (PubChem CID 158565271) has the molecular formula C138H173ClF5N15O15S10 and a molecular weight of 2733.10 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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
PubChem CID158565271
Molecular FormulaC138H173ClF5N15O15S10
Molecular Weight2733.10 g/mol
Exact Mass2730.01
IUPAC Nametert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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
SMILESCC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccc(F)cc3Cl)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C3CC3)sc3c2CCCC3)sc2c1CCCC2.CC(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.CN1CCc2c(sc(C(F)(F)F)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCCC3)C1
InChIInChI=1S/C29H32ClFN2O3S2.C29H37FN4O3S2.C29H38N4O3S2.C26H34N2O3S2.C25H32F3N3O3S2/c1-29(2,3)36-27(34)24-19-9-5-7-11-23(19)38-26(24)33-28(35)32-15-20-17-8-4-6-10-22(17)37-25(20)18-13-12-16(31)14-21(18)30;1-18(30)16-33-14-11-19-21(26(39-23(19)17-33)34-12-7-8-13-34)15-31-28(36)32-25-24(27(35)37-29(2,3)4)20-9-5-6-10-22(20)38-25;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;1-26(2,3)31-24(29)21-17-9-5-7-11-20(17)33-23(21)28-25(30)27-14-18-16-8-4-6-10-19(16)32-22(18)15-12-13-15;1-24(2,3)34-22(32)19-15-8-6-5-7-9-17(15)36-21(19)30-23(33)29-12-16-14-10-11-31(4)13-18(14)35-20(16)25(26,27)28/h12-14H,4-11,15H2,1-3H3,(H2,32,33,35);7-8,12-13,18H,5-6,9-11,14-17H2,1-4H3,(H2,31,32,36);8-9,14-15H,5-7,10-13,16-18H2,1-4H3,(H2,30,31,35);15H,4-14H2,1-3H3,(H2,27,28,30);5-13H2,1-4H3,(H2,29,30,33)
InChIKeyHRJXRHBOIBVZDZ-UHFFFAOYSA-N
XLogP34.38
TPSA356.73 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms184
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002733.10
LogP ≤ 534.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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?
The IUPAC name of tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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 (CID 158565271) is tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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.
What is the SMILES notation for tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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?
The canonical SMILES for tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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 is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccc(F)cc3Cl)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C3CC3)sc3c2CCCC3)sc2c1CCCC2.CC(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.CN1CCc2c(sc(C(F)(F)F)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCCC3)C1.
What is the InChIKey of tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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?
The InChIKey is HRJXRHBOIBVZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O3S2.C29H37FN4O3S2.C29H38N4O3S2.C26H34N2O3S2.C25H32F3N3O3S2/c1-29(2,3)36-27(34)24-19-9-5-7-11-23(19)38-26(24)33-28(35)32-15-20-17-8-4-6-10-22(17)37-25(20)18-13-12-16(31)14-21(18)30;1-18(30)16-33-14-11-19-21(26(39-23(19)17-33)34-12-7-8-13-34)15-31-28(36)32-25-24(27(35)37-29(2,3)4)20-9-5-6-10-22(20)38-25;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;1-26(2,3)31-24(29)21-17-9-5-7-11-20(17)33-23(21)28-25(30)27-14-18-16-8-4-6-10-19(16)32-22(18)15-12-13-15;1-24(2,3)34-22(32)19-15-8-6-5-7-9-17(15)36-21(19)30-23(33)29-12-16-14-10-11-31(4)13-18(14)35-20(16)25(26,27)28/h12-14H,4-11,15H2,1-3H3,(H2,32,33,35);7-8,12-13,18H,5-6,9-11,14-17H2,1-4H3,(H2,31,32,36);8-9,14-15H,5-7,10-13,16-18H2,1-4H3,(H2,30,31,35);15H,4-14H2,1-3H3,(H2,27,28,30);5-13H2,1-4H3,(H2,29,30,33).
What are the key properties of tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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 has a molecular weight of 2733.10 g/mol, XLogP of 34.38, 28 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[6-(2-fluoropropyl)-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-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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 is sourced from PubChem (CID 158565271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).