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

C28H31ClN2O2S — CID 4308751

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

N-butyl-2-chloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (PubChem CID 4308751) has the molecular formula C28H31ClN2O2S and a molecular weight of 495.09 g/mol. Its IUPAC name is N-butyl-2-chloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-butyl-2-chloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
• PubChem CID: 4308751
• Molecular Formula: C28H31ClN2O2S
• Molecular Weight: 495.09 g/mol
• Exact Mass: 494.18
• IUPAC Name: N-butyl-2-chloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
• SMILES: CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)C(Cl)c1ccccc1
• InChI: InChI=1S/C28H31ClN2O2S/c1-3-4-16-30(28(33)26(29)21-8-6-5-7-9-21)19-25(32)31-17-14-24-23(15-18-34-24)27(31)22-12-10-20(2)11-13-22/h5-13,15,18,26-27H,3-4,14,16-17,19H2,1-2H3
• InChIKey: LKWCQGUYXOYWNU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.09
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-butyl-2-chloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (CID 4308751) is N-butyl-2-chloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.

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

The canonical SMILES for N-butyl-2-chloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)C(Cl)c1ccccc1.

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

The InChIKey is LKWCQGUYXOYWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2S/c1-3-4-16-30(28(33)26(29)21-8-6-5-7-9-21)19-25(32)31-17-14-24-23(15-18-34-24)27(31)22-12-10-20(2)11-13-22/h5-13,15,18,26-27H,3-4,14,16-17,19H2,1-2H3.

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

N-butyl-2-chloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 495.09 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-chloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 4308751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).