N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide

C34H37ClN2O2S2 — CID 167097044

About N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide

N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide (PubChem CID 167097044) has the molecular formula C34H37ClN2O2S2 and a molecular weight of 605.27 g/mol. Its IUPAC name is N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide
• PubChem CID: 167097044
• Molecular Formula: C34H37ClN2O2S2
• Molecular Weight: 605.27 g/mol
• Exact Mass: 604.20
• IUPAC Name: N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](C2CCC(N(C(=O)C=C)[C@@H]3Cc4sccc4[C@H](c4ccccc4C)C3)CC2)C1
• InChI: InChI=1S/C34H37ClN2O2S2/c1-4-33(38)36-19-29(28-18-32(35)41-31(28)20-36)22-10-12-23(13-11-22)37(34(39)5-2)24-16-27(25-9-7-6-8-21(25)3)26-14-15-40-30(26)17-24/h4-9,14-15,18,22-24,27,29H,1-2,10-13,16-17,19-20H2,3H3/t22?,23?,24-,27-,29+/m0/s1
• InChIKey: ITUCMFNIUHHQPB-WBQJWAGQSA-N
• XLogP: 8.10
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.27
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide?

The IUPAC name of N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide (CID 167097044) is N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide is C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](C2CCC(N(C(=O)C=C)[C@@H]3Cc4sccc4[C@H](c4ccccc4C)C3)CC2)C1.

What is the InChIKey of N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide?

The InChIKey is ITUCMFNIUHHQPB-WBQJWAGQSA-N. The full InChI is InChI=1S/C34H37ClN2O2S2/c1-4-33(38)36-19-29(28-18-32(35)41-31(28)20-36)22-10-12-23(13-11-22)37(34(39)5-2)24-16-27(25-9-7-6-8-21(25)3)26-14-15-40-30(26)17-24/h4-9,14-15,18,22-24,27,29H,1-2,10-13,16-17,19-20H2,3H3/t22?,23?,24-,27-,29+/m0/s1.

What are the key properties of N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide?

N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide has a molecular weight of 605.27 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]cyclohexyl]-N-[(4S,6S)-4-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]prop-2-enamide is sourced from PubChem (CID 167097044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).