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

C24H31ClN2O2S — CID 42779432

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

3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide (PubChem CID 42779432) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is 3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: 3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
• PubChem CID: 42779432
• Molecular Formula: C24H31ClN2O2S
• Molecular Weight: 447.04 g/mol
• Exact Mass: 446.18
• IUPAC Name: 3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
• SMILES: Cc1ccccc1C1c2ccsc2CCN1C(=O)CN(CCC(C)C)C(=O)CCCl
• InChI: InChI=1S/C24H31ClN2O2S/c1-17(2)9-13-26(22(28)8-12-25)16-23(29)27-14-10-21-20(11-15-30-21)24(27)19-7-5-4-6-18(19)3/h4-7,11,15,17,24H,8-10,12-14,16H2,1-3H3
• InChIKey: UXNKZKQRLBLSNH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.04
LogP ≤ 5	5.03
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 3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide?

The IUPAC name of 3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide (CID 42779432) is 3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide.

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

The canonical SMILES for 3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide is Cc1ccccc1C1c2ccsc2CCN1C(=O)CN(CCC(C)C)C(=O)CCCl.

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

The InChIKey is UXNKZKQRLBLSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-17(2)9-13-26(22(28)8-12-25)16-23(29)27-14-10-21-20(11-15-30-21)24(27)19-7-5-4-6-18(19)3/h4-7,11,15,17,24H,8-10,12-14,16H2,1-3H3.

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

3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide has a molecular weight of 447.04 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(3-methylbutyl)-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 42779432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).