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

C30H38N2O4S2 — CID 4316604

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

4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 4316604) has the molecular formula C30H38N2O4S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 4316604
• Molecular Formula: C30H38N2O4S2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.23
• IUPAC Name: 4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
• SMILES: COc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C30H38N2O4S2/c1-21(2)19-31(38(34,35)25-13-9-23(10-14-25)30(3,4)5)20-28(33)32-17-15-27-26(16-18-37-27)29(32)22-7-11-24(36-6)12-8-22/h7-14,16,18,21,29H,15,17,19-20H2,1-6H3
• InChIKey: KGEXJULDJKKOTE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide (CID 4316604) is 4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide.

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

The canonical SMILES for 4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is KGEXJULDJKKOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4S2/c1-21(2)19-31(38(34,35)25-13-9-23(10-14-25)30(3,4)5)20-28(33)32-17-15-27-26(16-18-37-27)29(32)22-7-11-24(36-6)12-8-22/h7-14,16,18,21,29H,15,17,19-20H2,1-6H3.

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

4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 554.78 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 4316604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).