tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid

C117H143N11O16S8 — CID 160919265

About tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid

tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid (PubChem CID 160919265) has the molecular formula C117H143N11O16S8 and a molecular weight of 2216.03 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid
• PubChem CID: 160919265
• Molecular Formula: C117H143N11O16S8
• Molecular Weight: 2216.03 g/mol
• Exact Mass: 2213.85
• IUPAC Name: tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid
• SMILES: CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccc(C(=O)O)cc3)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccc(O)cc3)sc3c2CCCC3)sc2c1CCC2.CCCC1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.COCCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1
• InChI: InChI=1S/C30H39N3O3S2.C30H34N2O5S2.C29H38N4O4S2.C28H32N2O4S2/c1-5-10-19-13-14-20-22(27(38-24(20)17-19)33-15-8-9-16-33)18-31-29(35)32-26-25(28(34)36-30(2,3)4)21-11-6-7-12-23(21)37-26;1-30(2,3)37-28(35)24-20-9-5-7-11-23(20)39-26(24)32-29(36)31-16-21-19-8-4-6-10-22(19)38-25(21)17-12-14-18(15-13-17)27(33)34;1-29(2,3)37-27(34)24-20-9-5-6-10-22(20)38-25(24)31-28(35)30-17-21-19-11-14-32(15-16-36-4)18-23(19)39-26(21)33-12-7-8-13-33;1-28(2,3)34-26(32)23-19-8-6-10-22(19)36-25(23)30-27(33)29-15-20-18-7-4-5-9-21(18)35-24(20)16-11-13-17(31)14-12-16/h8-9,15-16,19H,5-7,10-14,17-18H2,1-4H3,(H2,31,32,35);12-15H,4-11,16H2,1-3H3,(H,33,34)(H2,31,32,36);7-8,12-13H,5-6,9-11,14-18H2,1-4H3,(H2,30,31,35);11-14,31H,4-10,15H2,1-3H3,(H2,29,30,33)
• InChIKey: SRUVKEJSECNIQO-UHFFFAOYSA-N
• XLogP: 27.46
• TPSA: 349.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2216.03
LogP ≤ 5	27.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid?

The IUPAC name of tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid (CID 160919265) is tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid.

What is the SMILES notation for tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid?

The canonical SMILES for tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccc(C(=O)O)cc3)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccc(O)cc3)sc3c2CCCC3)sc2c1CCC2.CCCC1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.COCCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.

What is the InChIKey of tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid?

The InChIKey is SRUVKEJSECNIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3S2.C30H34N2O5S2.C29H38N4O4S2.C28H32N2O4S2/c1-5-10-19-13-14-20-22(27(38-24(20)17-19)33-15-8-9-16-33)18-31-29(35)32-26-25(28(34)36-30(2,3)4)21-11-6-7-12-23(21)37-26;1-30(2,3)37-28(35)24-20-9-5-7-11-23(20)39-26(24)32-29(36)31-16-21-19-8-4-6-10-22(19)38-25(21)17-12-14-18(15-13-17)27(33)34;1-29(2,3)37-27(34)24-20-9-5-6-10-22(20)38-25(24)31-28(35)30-17-21-19-11-14-32(15-16-36-4)18-23(19)39-26(21)33-12-7-8-13-33;1-28(2,3)34-26(32)23-19-8-6-10-22(19)36-25(23)30-27(33)29-15-20-18-7-4-5-9-21(18)35-24(20)16-11-13-17(31)14-12-16/h8-9,15-16,19H,5-7,10-14,17-18H2,1-4H3,(H2,31,32,35);12-15H,4-11,16H2,1-3H3,(H,33,34)(H2,31,32,36);7-8,12-13H,5-6,9-11,14-18H2,1-4H3,(H2,30,31,35);11-14,31H,4-10,15H2,1-3H3,(H2,29,30,33).

What are the key properties of tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid?

tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid has a molecular weight of 2216.03 g/mol, XLogP of 27.46, 26 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-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-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid is sourced from PubChem (CID 160919265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).