N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide

C28H33N3O5S2 — CID 5159126

About N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide

N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide (PubChem CID 5159126) has the molecular formula C28H33N3O5S2 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide
• PubChem CID: 5159126
• Molecular Formula: C28H33N3O5S2
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide
• SMILES: CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C28H33N3O5S2/c1-4-5-16-30(38(34,35)24-12-8-22(9-13-24)29-20(2)32)19-27(33)31-17-14-26-25(15-18-37-26)28(31)21-6-10-23(36-3)11-7-21/h6-13,15,18,28H,4-5,14,16-17,19H2,1-3H3,(H,29,32)
• InChIKey: WANXIWCQYNGLQT-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide (CID 5159126) is N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1.

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

The InChIKey is WANXIWCQYNGLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S2/c1-4-5-16-30(38(34,35)24-12-8-22(9-13-24)29-20(2)32)19-27(33)31-17-14-26-25(15-18-37-26)28(31)21-6-10-23(36-3)11-7-21/h6-13,15,18,28H,4-5,14,16-17,19H2,1-3H3,(H,29,32).

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

N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide has a molecular weight of 555.72 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 5159126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).