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

C28H30N4O4S — CID 68609474

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

2-pyridin-2-ylethyl 3-cyano-2-[[(3S)-3-(2-methoxy-5-methylphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 68609474) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 3-cyano-2-[[(3S)-3-(2-methoxy-5-methylphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-pyridin-2-ylethyl 3-cyano-2-[[(3S)-3-(2-methoxy-5-methylphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 68609474
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: 2-pyridin-2-ylethyl 3-cyano-2-[[(3S)-3-(2-methoxy-5-methylphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COc1ccc(C)cc1[C@@H](C)CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1ccccn1)C2
• InChI: InChI=1S/C28H30N4O4S/c1-18-7-8-24(35-3)22(14-18)19(2)15-26(33)31-27-23(16-29)21-9-12-32(17-25(21)37-27)28(34)36-13-10-20-6-4-5-11-30-20/h4-8,11,14,19H,9-10,12-13,15,17H2,1-3H3,(H,31,33)/t19-/m0/s1
• InChIKey: RLVAPTDMKRPVRO-IBGZPJMESA-N
• XLogP: 5.20
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-pyridin-2-ylethyl 3-cyano-2-[[(3S)-3-(2-methoxy-5-methylphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 68609474) is 2-pyridin-2-ylethyl 3-cyano-2-[[(3S)-3-(2-methoxy-5-methylphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for 2-pyridin-2-ylethyl 3-cyano-2-[[(3S)-3-(2-methoxy-5-methylphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1ccc(C)cc1[C@@H](C)CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1ccccn1)C2.

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

The InChIKey is RLVAPTDMKRPVRO-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-18-7-8-24(35-3)22(14-18)19(2)15-26(33)31-27-23(16-29)21-9-12-32(17-25(21)37-27)28(34)36-13-10-20-6-4-5-11-30-20/h4-8,11,14,19H,9-10,12-13,15,17H2,1-3H3,(H,31,33)/t19-/m0/s1.

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

2-pyridin-2-ylethyl 3-cyano-2-[[(3S)-3-(2-methoxy-5-methylphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-ylethyl 3-cyano-2-[[(3S)-3-(2-methoxy-5-methylphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 68609474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).