N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide

C26H27N5O3S — CID 59389962

About N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide

N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 59389962) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide
• PubChem CID: 59389962
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide
• SMILES: COc1ccc(C)cc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)CCc1ccncn1)C2
• InChI: InChI=1S/C26H27N5O3S/c1-17-3-6-22(34-2)18(13-17)4-7-24(32)30-26-21(14-27)20-10-12-31(15-23(20)35-26)25(33)8-5-19-9-11-28-16-29-19/h3,6,9,11,13,16H,4-5,7-8,10,12,15H2,1-2H3,(H,30,32)
• InChIKey: OQTMZELQDKYBTP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 108.21 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	489.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide?

The IUPAC name of N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide (CID 59389962) is N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide.

What is the SMILES notation for N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide?

The canonical SMILES for N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide is COc1ccc(C)cc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)CCc1ccncn1)C2.

What is the InChIKey of N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide?

The InChIKey is OQTMZELQDKYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-17-3-6-22(34-2)18(13-17)4-7-24(32)30-26-21(14-27)20-10-12-31(15-23(20)35-26)25(33)8-5-19-9-11-28-16-29-19/h3,6,9,11,13,16H,4-5,7-8,10,12,15H2,1-2H3,(H,30,32).

What are the key properties of N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide?

N-[3-cyano-6-(3-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 489.60 g/mol, XLogP of 3.82, 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-pyrimidin-4-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 59389962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).