tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C126H160F3N15O14S10 — CID 159439037

About tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 159439037) has the molecular formula C126H160F3N15O14S10 and a molecular weight of 2486.42 g/mol. Its IUPAC name is tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 159439037
• Molecular Formula: C126H160F3N15O14S10
• Molecular Weight: 2486.42 g/mol
• Exact Mass: 2483.94
• IUPAC Name: tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3cccnc3)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2csc3c2CCCC3)sc2c1CCCC2.CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)N(C)C)CCCC3)C1.CCN1CCc2c(sc(C)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1
• InChI: InChI=1S/C28H33N3O3S2.C26H33N5O2S2.C25H35N3O3S2.C24H29F3N2O3S2.C23H30N2O3S2/c1-28(2,3)34-26(32)23-19-11-5-7-13-22(19)36-25(23)31-27(33)30-16-20-18-10-4-6-12-21(18)35-24(20)17-9-8-14-29-15-17;1-4-30-14-11-17-19(25(35-21(17)16-30)31-12-7-8-13-31)15-27-26(33)28-23-22(24(32)29(2)3)18-9-5-6-10-20(18)34-23;1-6-28-12-11-16-18(15(2)32-20(16)14-28)13-26-24(30)27-22-21(23(29)31-25(3,4)5)17-9-7-8-10-19(17)33-22;1-23(2,3)32-21(30)18-14-9-5-7-11-17(14)34-20(18)29-22(31)28-12-15-13-8-4-6-10-16(13)33-19(15)24(25,26)27;1-23(2,3)28-21(26)19-16-9-5-7-11-18(16)30-20(19)25-22(27)24-12-14-13-29-17-10-6-4-8-15(14)17/h8-9,14-15H,4-7,10-13,16H2,1-3H3,(H2,30,31,33);7-8,12-13H,4-6,9-11,14-16H2,1-3H3,(H2,27,28,33);6-14H2,1-5H3,(H2,26,27,30);4-12H2,1-3H3,(H2,28,29,31);13H,4-12H2,1-3H3,(H2,24,25,27)
• InChIKey: LRYACWPVINABCM-UHFFFAOYSA-N
• XLogP: 30.15
• TPSA: 355.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2486.42
LogP ≤ 5	30.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 159439037) is tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3cccnc3)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2csc3c2CCCC3)sc2c1CCCC2.CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)N(C)C)CCCC3)C1.CCN1CCc2c(sc(C)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.

What is the InChIKey of tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is LRYACWPVINABCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S2.C26H33N5O2S2.C25H35N3O3S2.C24H29F3N2O3S2.C23H30N2O3S2/c1-28(2,3)34-26(32)23-19-11-5-7-13-22(19)36-25(23)31-27(33)30-16-20-18-10-4-6-12-21(18)35-24(20)17-9-8-14-29-15-17;1-4-30-14-11-17-19(25(35-21(17)16-30)31-12-7-8-13-31)15-27-26(33)28-23-22(24(32)29(2)3)18-9-5-6-10-20(18)34-23;1-6-28-12-11-16-18(15(2)32-20(16)14-28)13-26-24(30)27-22-21(23(29)31-25(3,4)5)17-9-7-8-10-19(17)33-22;1-23(2,3)32-21(30)18-14-9-5-7-11-17(14)34-20(18)29-22(31)28-12-15-13-8-4-6-10-16(13)33-19(15)24(25,26)27;1-23(2,3)28-21(26)19-16-9-5-7-11-18(16)30-20(19)25-22(27)24-12-14-13-29-17-10-6-4-8-15(14)17/h8-9,14-15H,4-7,10-13,16H2,1-3H3,(H2,30,31,33);7-8,12-13H,4-6,9-11,14-16H2,1-3H3,(H2,27,28,33);6-14H2,1-5H3,(H2,26,27,30);4-12H2,1-3H3,(H2,28,29,31);13H,4-12H2,1-3H3,(H2,24,25,27).

What are the key properties of tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 2486.42 g/mol, XLogP of 30.15, 24 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(6-ethyl-2-methyl-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-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 159439037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).