4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide

C25H26ClN3O5S2 — CID 98415349

About 4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide

4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 98415349) has the molecular formula C25H26ClN3O5S2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 98415349
• Molecular Formula: C25H26ClN3O5S2
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.10
• IUPAC Name: 4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide
• SMILES: Cc1ccccc1[C@@H]1c2ccsc2CCN1C(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H26ClN3O5S2/c1-16(2)28(36(33,34)18-8-9-21(26)22(14-18)29(31)32)15-24(30)27-12-10-23-20(11-13-35-23)25(27)19-7-5-4-6-17(19)3/h4-9,11,13-14,16,25H,10,12,15H2,1-3H3/t25-/m1/s1
• InChIKey: NEPNFDPMOMFBTK-RUZDIDTESA-N
• XLogP: 5.19
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of 4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 98415349) is 4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide is Cc1ccccc1[C@@H]1c2ccsc2CCN1C(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is NEPNFDPMOMFBTK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26ClN3O5S2/c1-16(2)28(36(33,34)18-8-9-21(26)22(14-18)29(31)32)15-24(30)27-12-10-23-20(11-13-35-23)25(27)19-7-5-4-6-17(19)3/h4-9,11,13-14,16,25H,10,12,15H2,1-3H3/t25-/m1/s1.

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

4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 548.09 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 98415349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).