(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C31H33Cl3N4O3S2 — CID 134342852

About (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 134342852) has the molecular formula C31H33Cl3N4O3S2 and a molecular weight of 680.12 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 134342852
• Molecular Formula: C31H33Cl3N4O3S2
• Molecular Weight: 680.12 g/mol
• Exact Mass: 678.11
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCC4C(CCN4C4CCCCC4)C3)s2)cc1Cl)C(=O)O
• InChI: InChI=1S/C31H33Cl3N4O3S2/c1-17(30(40)41)11-22-23(33)12-19(13-24(22)34)28(39)36-31-35-27(26-14-20(32)16-42-26)29(43-31)37-9-8-25-18(15-37)7-10-38(25)21-5-3-2-4-6-21/h11-14,16,18,21,25H,2-10,15H2,1H3,(H,40,41)(H,35,36,39)/b17-11+
• InChIKey: YRQJOIQFAJQCAM-GZTJUZNOSA-N
• XLogP: 8.81
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.12
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 134342852) is (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCC4C(CCN4C4CCCCC4)C3)s2)cc1Cl)C(=O)O.

What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is YRQJOIQFAJQCAM-GZTJUZNOSA-N. The full InChI is InChI=1S/C31H33Cl3N4O3S2/c1-17(30(40)41)11-22-23(33)12-19(13-24(22)34)28(39)36-31-35-27(26-14-20(32)16-42-26)29(43-31)37-9-8-25-18(15-37)7-10-38(25)21-5-3-2-4-6-21/h11-14,16,18,21,25H,2-10,15H2,1H3,(H,40,41)(H,35,36,39)/b17-11+.

What are the key properties of (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 680.12 g/mol, XLogP of 8.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 134342852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).