tert-butyl 2-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C126H147F15N14O18S10 — CID 161199493

About tert-butyl 2-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 161199493) has the molecular formula C126H147F15N14O18S10 and a molecular weight of 2751.28 g/mol. Its IUPAC name is tert-butyl 2-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 161199493
• Molecular Formula: C126H147F15N14O18S10
• Molecular Weight: 2751.28 g/mol
• Exact Mass: 2748.80
• IUPAC Name: tert-butyl 2-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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(-n3cccc3)sc3c2CCN(C2CC2)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCN(C(=O)C(C)C)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCN(C(=O)C(C)C)C3)sc2c1CCCC2.O=C(NCc1c(C(F)(F)F)sc2c1CCCC2)Nc1sc2c(c1C(=O)OC1CCOCC1)CCCC2.O=C(NCc1c(C(F)(F)F)sc2c1CCCC2)Nc1sc2c(c1C(=O)OCC(F)(F)F)CCCC2
• InChI: InChI=1S/C29H36N4O3S2.2C25H30F3N3O4S2.C25H29F3N2O4S2.C22H22F6N2O3S2/c1-29(2,3)36-27(34)24-20-8-4-5-9-22(20)37-25(24)31-28(35)30-16-21-19-12-15-33(18-10-11-18)17-23(19)38-26(21)32-13-6-7-14-32;2*1-4-35-23(33)19-15-7-5-6-8-17(15)37-21(19)30-24(34)29-11-16-14-9-10-31(22(32)13(2)3)12-18(14)36-20(16)25(26,27)28;26-25(27,28)21-17(15-5-1-3-7-18(15)35-21)13-29-24(32)30-22-20(16-6-2-4-8-19(16)36-22)23(31)34-14-9-11-33-12-10-14;23-21(24,25)10-33-19(31)16-12-6-2-4-8-15(12)35-18(16)30-20(32)29-9-13-11-5-1-3-7-14(11)34-17(13)22(26,27)28/h6-7,13-14,18H,4-5,8-12,15-17H2,1-3H3,(H2,30,31,35);2*13H,4-12H2,1-3H3,(H2,29,30,34);14H,1-13H2,(H2,29,30,32);1-10H2,(H2,29,30,32)
• InChIKey: UUUFIQQROMYSSA-UHFFFAOYSA-N
• XLogP: 30.64
• TPSA: 395.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2751.28
LogP ≤ 5	30.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

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-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 161199493) is tert-butyl 2-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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(-n3cccc3)sc3c2CCN(C2CC2)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCN(C(=O)C(C)C)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCN(C(=O)C(C)C)C3)sc2c1CCCC2.O=C(NCc1c(C(F)(F)F)sc2c1CCCC2)Nc1sc2c(c1C(=O)OC1CCOCC1)CCCC2.O=C(NCc1c(C(F)(F)F)sc2c1CCCC2)Nc1sc2c(c1C(=O)OCC(F)(F)F)CCCC2.

What is the InChIKey of tert-butyl 2-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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 UUUFIQQROMYSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S2.2C25H30F3N3O4S2.C25H29F3N2O4S2.C22H22F6N2O3S2/c1-29(2,3)36-27(34)24-20-8-4-5-9-22(20)37-25(24)31-28(35)30-16-21-19-12-15-33(18-10-11-18)17-23(19)38-26(21)32-13-6-7-14-32;2*1-4-35-23(33)19-15-7-5-6-8-17(15)37-21(19)30-24(34)29-11-16-14-9-10-31(22(32)13(2)3)12-18(14)36-20(16)25(26,27)28;26-25(27,28)21-17(15-5-1-3-7-18(15)35-21)13-29-24(32)30-22-20(16-6-2-4-8-19(16)36-22)23(31)34-14-9-11-33-12-10-14;23-21(24,25)10-33-19(31)16-12-6-2-4-8-15(12)35-18(16)30-20(32)29-9-13-11-5-1-3-7-14(11)34-17(13)22(26,27)28/h6-7,13-14,18H,4-5,8-12,15-17H2,1-3H3,(H2,30,31,35);2*13H,4-12H2,1-3H3,(H2,29,30,34);14H,1-13H2,(H2,29,30,32);1-10H2,(H2,29,30,32).

What are the key properties of tert-butyl 2-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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 2751.28 g/mol, XLogP of 30.64, 28 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(6-cyclopropyl-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;bis(ethyl 2-[[6-(2-methylpropanoyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate);oxan-4-yl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroethyl 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 161199493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).