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

C27H29N3O4S2 — CID 3888332

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

N-[4-[cyclopropyl-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide (PubChem CID 3888332) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[4-[cyclopropyl-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[cyclopropyl-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide
• PubChem CID: 3888332
• Molecular Formula: C27H29N3O4S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-[4-[cyclopropyl-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(C)cc2)C2CC2)cc1
• InChI: InChI=1S/C27H29N3O4S2/c1-18-3-5-20(6-4-18)27-24-14-16-35-25(24)13-15-29(27)26(32)17-30(22-9-10-22)36(33,34)23-11-7-21(8-12-23)28-19(2)31/h3-8,11-12,14,16,22,27H,9-10,13,15,17H2,1-2H3,(H,28,31)
• InChIKey: MZZFXCAVOBQMJO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[cyclopropyl-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide (CID 3888332) is N-[4-[cyclopropyl-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[cyclopropyl-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(C)cc2)C2CC2)cc1.

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

The InChIKey is MZZFXCAVOBQMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-18-3-5-20(6-4-18)27-24-14-16-35-25(24)13-15-29(27)26(32)17-30(22-9-10-22)36(33,34)23-11-7-21(8-12-23)28-19(2)31/h3-8,11-12,14,16,22,27H,9-10,13,15,17H2,1-2H3,(H,28,31).

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

N-[4-[cyclopropyl-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide has a molecular weight of 523.68 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[cyclopropyl-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3888332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).