2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H25N3O6S — CID 59345904

About 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59345904) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 59345904
• Molecular Formula: C22H25N3O6S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCC(O)CO)C3)c1
• InChI: InChI=1S/C22H25N3O6S/c1-30-16-4-2-3-14(9-16)5-6-20(28)24-21-18(10-23)17-7-8-25(11-19(17)32-21)22(29)31-13-15(27)12-26/h2-4,9,15,26-27H,5-8,11-13H2,1H3,(H,24,28)
• InChIKey: CELVEARRTYIWIE-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 132.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59345904) is 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCC(O)CO)C3)c1.

What is the InChIKey of 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is CELVEARRTYIWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-30-16-4-2-3-14(9-16)5-6-20(28)24-21-18(10-23)17-7-8-25(11-19(17)32-21)22(29)31-13-15(27)12-26/h2-4,9,15,26-27H,5-8,11-13H2,1H3,(H,24,28).

What are the key properties of 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59345904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).