(3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide

C26H26N4O2S — CID 11993445

About (3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide

(3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide (PubChem CID 11993445) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: (3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
• PubChem CID: 11993445
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: (3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
• SMILES: C[C@H](CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)CCc1ccccn1)C2)c1ccccc1
• InChI: InChI=1S/C26H26N4O2S/c1-18(19-7-3-2-4-8-19)15-24(31)29-26-22(16-27)21-12-14-30(17-23(21)33-26)25(32)11-10-20-9-5-6-13-28-20/h2-9,13,18H,10-12,14-15,17H2,1H3,(H,29,31)/t18-/m1/s1
• InChIKey: GXVZBAMBKWFKLU-GOSISDBHSA-N
• XLogP: 4.66
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide (CID 11993445) is (3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide.

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

The canonical SMILES for (3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide is C[C@H](CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)CCc1ccccn1)C2)c1ccccc1.

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

The InChIKey is GXVZBAMBKWFKLU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18(19-7-3-2-4-8-19)15-24(31)29-26-22(16-27)21-12-14-30(17-23(21)33-26)25(32)11-10-20-9-5-6-13-28-20/h2-9,13,18H,10-12,14-15,17H2,1H3,(H,29,31)/t18-/m1/s1.

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

(3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide has a molecular weight of 458.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide is sourced from PubChem (CID 11993445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).