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

C22H27N3O6S — CID 163759295

IUPAC2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(CCC(=O)NC2SC3=C(CCN(C(=O)OCC(O)CO)C3)C2C#N)c1
InChIInChI=1S/C22H27N3O6S/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/h2-4,9,15,18,21,26-27H,5-8,11-13H2,1H3,(H,24,28)
InChIKeyLWTZJXBWADVTAO-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.41
Rot. Bonds8

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

2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 163759295) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID163759295
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(CCC(=O)NC2SC3=C(CCN(C(=O)OCC(O)CO)C3)C2C#N)c1
InChIInChI=1S/C22H27N3O6S/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/h2-4,9,15,18,21,26-27H,5-8,11-13H2,1H3,(H,24,28)
InChIKeyLWTZJXBWADVTAO-UHFFFAOYSA-N
XLogP1.41
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (CID 163759295) is 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(CCC(=O)NC2SC3=C(CCN(C(=O)OCC(O)CO)C3)C2C#N)c1.
What is the InChIKey of 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is LWTZJXBWADVTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/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/h2-4,9,15,18,21,26-27H,5-8,11-13H2,1H3,(H,24,28).
What are the key properties of 2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
2,3-dihydroxypropyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 1.41, 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]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 163759295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).