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

C30H32N4O2S2 — CID 18911779

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

N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18911779) has the molecular formula C30H32N4O2S2 and a molecular weight of 544.75 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]cyclohexanecarboxamide.

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]cyclohexanecarboxamide
• PubChem CID: 18911779
• Molecular Formula: C30H32N4O2S2
• Molecular Weight: 544.75 g/mol
• Exact Mass: 544.20
• IUPAC Name: N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
• SMILES: N#Cc1c(NC(=O)CSc2cccc(NC(=O)C3CCCCC3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C30H32N4O2S2/c31-17-26-25-14-15-34(18-21-8-3-1-4-9-21)19-27(25)38-30(26)33-28(35)20-37-24-13-7-12-23(16-24)32-29(36)22-10-5-2-6-11-22/h1,3-4,7-9,12-13,16,22H,2,5-6,10-11,14-15,18-20H2,(H,32,36)(H,33,35)
• InChIKey: RYCIHFKWAAYGAK-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.75
LogP ≤ 5	6.43
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]cyclohexanecarboxamide?

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]cyclohexanecarboxamide (CID 18911779) is N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide.

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]cyclohexanecarboxamide?

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]cyclohexanecarboxamide is N#Cc1c(NC(=O)CSc2cccc(NC(=O)C3CCCCC3)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]cyclohexanecarboxamide?

The InChIKey is RYCIHFKWAAYGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S2/c31-17-26-25-14-15-34(18-21-8-3-1-4-9-21)19-27(25)38-30(26)33-28(35)20-37-24-13-7-12-23(16-24)32-29(36)22-10-5-2-6-11-22/h1,3-4,7-9,12-13,16,22H,2,5-6,10-11,14-15,18-20H2,(H,32,36)(H,33,35).

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]cyclohexanecarboxamide?

N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 544.75 g/mol, XLogP of 6.43, 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]cyclohexanecarboxamide is sourced from PubChem (CID 18911779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).