N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

C29H30N4O3S2 — CID 18909753

About N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (PubChem CID 18909753) has the molecular formula C29H30N4O3S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
• PubChem CID: 18909753
• Molecular Formula: C29H30N4O3S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
• SMILES: CCCCC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)c2ccccc2)c1
• InChI: InChI=1S/C29H30N4O3S2/c1-3-4-13-26(35)31-21-11-8-12-22(16-21)37-27(20-9-6-5-7-10-20)28(36)32-29-24(17-30)23-14-15-33(19(2)34)18-25(23)38-29/h5-12,16,27H,3-4,13-15,18H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: NSFAVHHPYXKVJK-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?

The IUPAC name of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (CID 18909753) is N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.

What is the SMILES notation for N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?

The canonical SMILES for N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)c2ccccc2)c1.

What is the InChIKey of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?

The InChIKey is NSFAVHHPYXKVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S2/c1-3-4-13-26(35)31-21-11-8-12-22(16-21)37-27(20-9-6-5-7-10-20)28(36)32-29-24(17-30)23-14-15-33(19(2)34)18-25(23)38-29/h5-12,16,27H,3-4,13-15,18H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?

N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide has a molecular weight of 546.72 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18909753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).