N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide

C27H27ClN2O4S — CID 92515830

About N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide

N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide (PubChem CID 92515830) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide
• PubChem CID: 92515830
• Molecular Formula: C27H27ClN2O4S
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.14
• IUPAC Name: N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccc(Cl)cc2)C2CC2)c1
• InChI: InChI=1S/C27H27ClN2O4S/c1-33-21-13-18(14-22(15-21)34-2)27(32)30(20-7-8-20)16-25(31)29-11-9-24-23(10-12-35-24)26(29)17-3-5-19(28)6-4-17/h3-6,10,12-15,20,26H,7-9,11,16H2,1-2H3/t26-/m0/s1
• InChIKey: CODZCDLBKAUSLX-SANMLTNESA-N
• XLogP: 5.20
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide?

The IUPAC name of N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide (CID 92515830) is N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide?

The canonical SMILES for N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccc(Cl)cc2)C2CC2)c1.

What is the InChIKey of N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide?

The InChIKey is CODZCDLBKAUSLX-SANMLTNESA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c1-33-21-13-18(14-22(15-21)34-2)27(32)30(20-7-8-20)16-25(31)29-11-9-24-23(10-12-35-24)26(29)17-3-5-19(28)6-4-17/h3-6,10,12-15,20,26H,7-9,11,16H2,1-2H3/t26-/m0/s1.

What are the key properties of N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide?

N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide has a molecular weight of 511.04 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3,5-dimethoxybenzamide is sourced from PubChem (CID 92515830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).