2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

C26H35N3O6S — CID 70881788

IUPAC2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOc1ccccc1C(C)CC(=O)NC1SC2=C(CCN(C(=O)OCC(COC)OC)C2)C1C#N
InChIInChI=1S/C26H35N3O6S/c1-5-34-22-9-7-6-8-19(22)17(2)12-24(30)28-25-21(13-27)20-10-11-29(14-23(20)36-25)26(31)35-16-18(33-4)15-32-3/h6-9,17-18,21,25H,5,10-12,14-16H2,1-4H3,(H,28,30)
InChIKeyJPPFTJLWJYFHOE-UHFFFAOYSA-N
MW517.65 g/mol
LogP3.67
Rot. Bonds11

About 2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70881788) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID70881788
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOc1ccccc1C(C)CC(=O)NC1SC2=C(CCN(C(=O)OCC(COC)OC)C2)C1C#N
InChIInChI=1S/C26H35N3O6S/c1-5-34-22-9-7-6-8-19(22)17(2)12-24(30)28-25-21(13-27)20-10-11-29(14-23(20)36-25)26(31)35-16-18(33-4)15-32-3/h6-9,17-18,21,25H,5,10-12,14-16H2,1-4H3,(H,28,30)
InChIKeyJPPFTJLWJYFHOE-UHFFFAOYSA-N
XLogP3.67
TPSA110.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (CID 70881788) is 2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is CCOc1ccccc1C(C)CC(=O)NC1SC2=C(CCN(C(=O)OCC(COC)OC)C2)C1C#N.
What is the InChIKey of 2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is JPPFTJLWJYFHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-5-34-22-9-7-6-8-19(22)17(2)12-24(30)28-25-21(13-27)20-10-11-29(14-23(20)36-25)26(31)35-16-18(33-4)15-32-3/h6-9,17-18,21,25H,5,10-12,14-16H2,1-4H3,(H,28,30).
What are the key properties of 2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxypropyl 3-cyano-2-[3-(2-ethoxyphenyl)butanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 70881788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).