N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide

C26H29N5O3S — CID 59389983

About N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide

N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide (PubChem CID 59389983) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide
• PubChem CID: 59389983
• Molecular Formula: C26H29N5O3S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide
• SMILES: COc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)CCn2ccnc2C)C3)c1
• InChI: InChI=1S/C26H29N5O3S/c1-17(19-5-4-6-20(14-19)34-3)13-24(32)29-26-22(15-27)21-7-10-31(16-23(21)35-26)25(33)8-11-30-12-9-28-18(30)2/h4-6,9,12,14,17H,7-8,10-11,13,16H2,1-3H3,(H,29,32)
• InChIKey: BIOCKJQEYKXFJN-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide?

The IUPAC name of N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide (CID 59389983) is N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide.

What is the SMILES notation for N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide?

The canonical SMILES for N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide is COc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)CCn2ccnc2C)C3)c1.

What is the InChIKey of N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide?

The InChIKey is BIOCKJQEYKXFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-17(19-5-4-6-20(14-19)34-3)13-24(32)29-26-22(15-27)21-7-10-31(16-23(21)35-26)25(33)8-11-30-12-9-28-18(30)2/h4-6,9,12,14,17H,7-8,10-11,13,16H2,1-3H3,(H,29,32).

What are the key properties of N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide?

N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide has a molecular weight of 491.62 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide is sourced from PubChem (CID 59389983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).