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

C101H117BrF3N11O12S8 — CID 158172402

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

tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 158172402) has the molecular formula C101H117BrF3N11O12S8 and a molecular weight of 2070.55 g/mol. Its IUPAC name is tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-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-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 158172402
• Molecular Formula: C101H117BrF3N11O12S8
• Molecular Weight: 2070.55 g/mol
• Exact Mass: 2067.58
• IUPAC Name: tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-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(-c3ccc(C(F)(F)F)nc3)sc3c2CCCC3)sc2c1CCCC2.CC(C)OC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCCC3)sc2c1CCCC2.CC(C)OC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCCC3)sc2c1CCCC2.COC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCCC3)sc2c1CCCC2
• InChI: InChI=1S/C29H32F3N3O3S2.C26H31N3O3S2.C24H27N3O3S2.C22H27BrN2O3S2/c1-28(2,3)38-26(36)23-18-9-5-7-11-21(18)40-25(23)35-27(37)34-15-19-17-8-4-6-10-20(17)39-24(19)16-12-13-22(33-14-16)29(30,31)32;1-16(2)32-25(30)22-18-10-4-6-12-21(18)33-23(22)28-26(31)27-15-19-17-9-3-5-11-20(17)34-24(19)29-13-7-8-14-29;1-30-23(28)20-16-9-3-5-11-19(16)31-21(20)26-24(29)25-14-17-15-8-2-4-10-18(15)32-22(17)27-12-6-7-13-27;1-12(2)28-21(26)18-14-8-4-6-10-17(14)30-20(18)25-22(27)24-11-15-13-7-3-5-9-16(13)29-19(15)23/h12-14H,4-11,15H2,1-3H3,(H2,34,35,37);7-8,13-14,16H,3-6,9-12,15H2,1-2H3,(H2,27,28,31);6-7,12-13H,2-5,8-11,14H2,1H3,(H2,25,26,29);12H,3-11H2,1-2H3,(H2,24,25,27)
• InChIKey: FXPOPDAIWIDGLU-UHFFFAOYSA-N
• XLogP: 25.85
• TPSA: 292.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2070.55
LogP ≤ 5	25.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-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-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 158172402) is tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-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-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-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-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-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(-c3ccc(C(F)(F)F)nc3)sc3c2CCCC3)sc2c1CCCC2.CC(C)OC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCCC3)sc2c1CCCC2.CC(C)OC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCCC3)sc2c1CCCC2.COC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCCC3)sc2c1CCCC2.

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

The InChIKey is FXPOPDAIWIDGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3S2.C26H31N3O3S2.C24H27N3O3S2.C22H27BrN2O3S2/c1-28(2,3)38-26(36)23-18-9-5-7-11-21(18)40-25(23)35-27(37)34-15-19-17-8-4-6-10-20(17)39-24(19)16-12-13-22(33-14-16)29(30,31)32;1-16(2)32-25(30)22-18-10-4-6-12-21(18)33-23(22)28-26(31)27-15-19-17-9-3-5-11-20(17)34-24(19)29-13-7-8-14-29;1-30-23(28)20-16-9-3-5-11-19(16)31-21(20)26-24(29)25-14-17-15-8-2-4-10-18(15)32-22(17)27-12-6-7-13-27;1-12(2)28-21(26)18-14-8-4-6-10-17(14)30-20(18)25-22(27)24-11-15-13-7-3-5-9-16(13)29-19(15)23/h12-14H,4-11,15H2,1-3H3,(H2,34,35,37);7-8,13-14,16H,3-6,9-12,15H2,1-2H3,(H2,27,28,31);6-7,12-13H,2-5,8-11,14H2,1H3,(H2,25,26,29);12H,3-11H2,1-2H3,(H2,24,25,27).

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

tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 2070.55 g/mol, XLogP of 25.85, 21 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;methyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 158172402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).