tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C95H110BrF3N10O12S8 — CID 158690071

About tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 158690071) has the molecular formula C95H110BrF3N10O12S8 and a molecular weight of 1977.42 g/mol. Its IUPAC name is tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 158690071
• Molecular Formula: C95H110BrF3N10O12S8
• Molecular Weight: 1977.42 g/mol
• Exact Mass: 1974.52
• IUPAC Name: tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccccc3)sc3c2CCCC3)sc2c1CCCC2.CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C1.COC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCCC3)sc2c1CCCC2.COC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCCC2
• InChI: InChI=1S/C29H34N2O3S2.C25H30N4O3S2.C21H23F3N2O3S2.C20H23BrN2O3S2/c1-29(2,3)34-27(32)24-20-14-8-10-16-23(20)36-26(24)31-28(33)30-17-21-19-13-7-9-15-22(19)35-25(21)18-11-5-4-6-12-18;1-3-28-13-10-16-18(23(34-20(16)15-28)29-11-6-7-12-29)14-26-25(31)27-22-21(24(30)32-2)17-8-4-5-9-19(17)33-22;1-29-19(27)16-12-7-3-5-9-15(12)31-18(16)26-20(28)25-10-13-11-6-2-4-8-14(11)30-17(13)21(22,23)24;1-26-19(24)16-12-7-3-5-9-15(12)28-18(16)23-20(25)22-10-13-11-6-2-4-8-14(11)27-17(13)21/h4-6,11-12H,7-10,13-17H2,1-3H3,(H2,30,31,33);6-7,11-12H,3-5,8-10,13-15H2,1-2H3,(H2,26,27,31);2-10H2,1H3,(H2,25,26,28);2-10H2,1H3,(H2,22,23,25)
• InChIKey: IGFPYFXPCGQAFB-UHFFFAOYSA-N
• XLogP: 23.61
• TPSA: 277.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1977.42
LogP ≤ 5	23.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 158690071) is tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccccc3)sc3c2CCCC3)sc2c1CCCC2.CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C1.COC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCCC3)sc2c1CCCC2.COC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCCC3)sc2c1CCCC2.

What is the InChIKey of tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is IGFPYFXPCGQAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S2.C25H30N4O3S2.C21H23F3N2O3S2.C20H23BrN2O3S2/c1-29(2,3)34-27(32)24-20-14-8-10-16-23(20)36-26(24)31-28(33)30-17-21-19-13-7-9-15-22(19)35-25(21)18-11-5-4-6-12-18;1-3-28-13-10-16-18(23(34-20(16)15-28)29-11-6-7-12-29)14-26-25(31)27-22-21(24(30)32-2)17-8-4-5-9-19(17)33-22;1-29-19(27)16-12-7-3-5-9-15(12)31-18(16)26-20(28)25-10-13-11-6-2-4-8-14(11)30-17(13)21(22,23)24;1-26-19(24)16-12-7-3-5-9-15(12)28-18(16)23-20(25)22-10-13-11-6-2-4-8-14(11)27-17(13)21/h4-6,11-12H,7-10,13-17H2,1-3H3,(H2,30,31,33);6-7,11-12H,3-5,8-10,13-15H2,1-2H3,(H2,26,27,31);2-10H2,1H3,(H2,25,26,28);2-10H2,1H3,(H2,22,23,25).

What are the key properties of tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 1977.42 g/mol, XLogP of 23.61, 19 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(6-ethyl-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;methyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 158690071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).