N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

C27H25N3O4S2 — CID 175282367

About N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 175282367) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
• PubChem CID: 175282367
• Molecular Formula: C27H25N3O4S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.13
• IUPAC Name: N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
• SMILES: CN(CC=O)c1ccccc1C=CCS(=O)(=O)c1ccc(CNC(=O)c2cc3ccncc3s2)cc1
• InChI: InChI=1S/C27H25N3O4S2/c1-30(14-15-31)24-7-3-2-5-21(24)6-4-16-36(33,34)23-10-8-20(9-11-23)18-29-27(32)25-17-22-12-13-28-19-26(22)35-25/h2-13,15,17,19H,14,16,18H2,1H3,(H,29,32)
• InChIKey: IOPFTIWAIRIMDN-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (CID 175282367) is N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is CN(CC=O)c1ccccc1C=CCS(=O)(=O)c1ccc(CNC(=O)c2cc3ccncc3s2)cc1.

What is the InChIKey of N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?

The InChIKey is IOPFTIWAIRIMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-30(14-15-31)24-7-3-2-5-21(24)6-4-16-36(33,34)23-10-8-20(9-11-23)18-29-27(32)25-17-22-12-13-28-19-26(22)35-25/h2-13,15,17,19H,14,16,18H2,1H3,(H,29,32).

What are the key properties of N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?

N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[2-[methyl(2-oxoethyl)amino]phenyl]prop-2-enylsulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 175282367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).