N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide

C30H25FN4O2S2 — CID 18910063

About N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide

N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 18910063) has the molecular formula C30H25FN4O2S2 and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
• PubChem CID: 18910063
• Molecular Formula: C30H25FN4O2S2
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.14
• IUPAC Name: N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
• SMILES: N#Cc1c(NC(=O)CSc2cccc(NC(=O)c3ccccc3F)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C30H25FN4O2S2/c31-26-12-5-4-11-24(26)29(37)33-21-9-6-10-22(15-21)38-19-28(36)34-30-25(16-32)23-13-14-35(18-27(23)39-30)17-20-7-2-1-3-8-20/h1-12,15H,13-14,17-19H2,(H,33,37)(H,34,36)
• InChIKey: WIJPYHKRHNUULN-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?

The IUPAC name of N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide (CID 18910063) is N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide.

What is the SMILES notation for N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?

The canonical SMILES for N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide is N#Cc1c(NC(=O)CSc2cccc(NC(=O)c3ccccc3F)c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?

The InChIKey is WIJPYHKRHNUULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O2S2/c31-26-12-5-4-11-24(26)29(37)33-21-9-6-10-22(15-21)38-19-28(36)34-30-25(16-32)23-13-14-35(18-27(23)39-30)17-20-7-2-1-3-8-20/h1-12,15H,13-14,17-19H2,(H,33,37)(H,34,36).

What are the key properties of N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?

N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 556.69 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18910063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).