(2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C24H27N3O6S — CID 68607063

About (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

(2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 68607063) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 68607063
• Molecular Formula: C24H27N3O6S
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.16
• IUPAC Name: (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOc1ccccc1[C@@H](C)CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC(=O)OC)C2
• InChI: InChI=1S/C24H27N3O6S/c1-4-32-19-8-6-5-7-16(19)15(2)11-21(28)26-23-18(12-25)17-9-10-27(13-20(17)34-23)24(30)33-14-22(29)31-3/h5-8,15H,4,9-11,13-14H2,1-3H3,(H,26,28)/t15-/m0/s1
• InChIKey: ZIJSDTYUMYGITK-HNNXBMFYSA-N
• XLogP: 3.82
• TPSA: 117.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 68607063) is (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOc1ccccc1[C@@H](C)CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC(=O)OC)C2.

What is the InChIKey of (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is ZIJSDTYUMYGITK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-4-32-19-8-6-5-7-16(19)15(2)11-21(28)26-23-18(12-25)17-9-10-27(13-20(17)34-23)24(30)33-14-22(29)31-3/h5-8,15H,4,9-11,13-14H2,1-3H3,(H,26,28)/t15-/m0/s1.

What are the key properties of (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

(2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-oxoethyl) 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 68607063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).