(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C26H31N3O6S — CID 68607836

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 68607836) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 68607836
• Molecular Formula: C26H31N3O6S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.19
• IUPAC Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COc1ccccc1[C@@H](C)CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC1COC(C)(C)O1)C2
• InChI: InChI=1S/C26H31N3O6S/c1-16(18-7-5-6-8-21(18)32-4)11-23(30)28-24-20(12-27)19-9-10-29(13-22(19)36-24)25(31)33-14-17-15-34-26(2,3)35-17/h5-8,16-17H,9-11,13-15H2,1-4H3,(H,28,30)/t16-,17?/m0/s1
• InChIKey: OCZSUYZZMWHIOQ-BHWOMJMDSA-N
• XLogP: 4.41
• TPSA: 110.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 68607836) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1ccccc1[C@@H](C)CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC1COC(C)(C)O1)C2.

What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is OCZSUYZZMWHIOQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-16(18-7-5-6-8-21(18)32-4)11-23(30)28-24-20(12-27)19-9-10-29(13-22(19)36-24)25(31)33-14-17-15-34-26(2,3)35-17/h5-8,16-17H,9-11,13-15H2,1-4H3,(H,28,30)/t16-,17?/m0/s1.

What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 68607836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).