N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide

C23H21ClN2O3S2 — CID 24504556

About N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide

N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide (PubChem CID 24504556) has the molecular formula C23H21ClN2O3S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide
• PubChem CID: 24504556
• Molecular Formula: C23H21ClN2O3S2
• Molecular Weight: 473.02 g/mol
• Exact Mass: 472.07
• IUPAC Name: N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide
• SMILES: CC1c2ccsc2CCN1C(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1
• InChI: InChI=1S/C23H21ClN2O3S2/c1-16-19-13-15-30-22(19)12-14-26(16)23(27)11-8-17-6-9-18(10-7-17)31(28,29)25-21-5-3-2-4-20(21)24/h2-11,13,15-16,25H,12,14H2,1H3/b11-8+
• InChIKey: YINIORRNBOMNGD-DHZHZOJOSA-N
• XLogP: 5.36
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.02
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
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-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide?

The IUPAC name of N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide (CID 24504556) is N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide.

What is the SMILES notation for N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide?

The canonical SMILES for N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide is CC1c2ccsc2CCN1C(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1.

What is the InChIKey of N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide?

The InChIKey is YINIORRNBOMNGD-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H21ClN2O3S2/c1-16-19-13-15-30-22(19)12-14-26(16)23(27)11-8-17-6-9-18(10-7-17)31(28,29)25-21-5-3-2-4-20(21)24/h2-11,13,15-16,25H,12,14H2,1H3/b11-8+.

What are the key properties of N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide?

N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide has a molecular weight of 473.02 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 24504556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).