4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide

C26H28ClN3O6S2 — CID 42664989

About 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide

4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 42664989) has the molecular formula C26H28ClN3O6S2 and a molecular weight of 578.11 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
• PubChem CID: 42664989
• Molecular Formula: C26H28ClN3O6S2
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.11
• IUPAC Name: 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
• SMILES: COc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C26H28ClN3O6S2/c1-17(2)15-28(38(34,35)20-8-9-22(27)23(14-20)30(32)33)16-25(31)29-12-10-24-21(11-13-37-24)26(29)18-4-6-19(36-3)7-5-18/h4-9,11,13-14,17,26H,10,12,15-16H2,1-3H3
• InChIKey: PMQLXRSMIWSKJW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide (CID 42664989) is 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide is COc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.

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

The InChIKey is PMQLXRSMIWSKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6S2/c1-17(2)15-28(38(34,35)20-8-9-22(27)23(14-20)30(32)33)16-25(31)29-12-10-24-21(11-13-37-24)26(29)18-4-6-19(36-3)7-5-18/h4-9,11,13-14,17,26H,10,12,15-16H2,1-3H3.

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

4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 578.11 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42664989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).