2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide

C21H25ClN2O3S — CID 7283006

About 2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide

2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide (PubChem CID 7283006) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
• PubChem CID: 7283006
• Molecular Formula: C21H25ClN2O3S
• Molecular Weight: 420.96 g/mol
• Exact Mass: 420.13
• IUPAC Name: 2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
• SMILES: COCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C)C(=O)CCl
• InChI: InChI=1S/C21H25ClN2O3S/c1-15-5-3-4-6-16(15)21-17-8-12-28-18(17)7-9-24(21)20(26)14-23(10-11-27-2)19(25)13-22/h3-6,8,12,21H,7,9-11,13-14H2,1-2H3/t21-/m0/s1
• InChIKey: NVIKBVQXHCXKLJ-NRFANRHFSA-N
• XLogP: 3.24
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.96
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide (CID 7283006) is 2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide.

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

The canonical SMILES for 2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide is COCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C)C(=O)CCl.

What is the InChIKey of 2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide?

The InChIKey is NVIKBVQXHCXKLJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-15-5-3-4-6-16(15)21-17-8-12-28-18(17)7-9-24(21)20(26)14-23(10-11-27-2)19(25)13-22/h3-6,8,12,21H,7,9-11,13-14H2,1-2H3/t21-/m0/s1.

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

2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 420.96 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-methoxyethyl)-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 7283006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).