ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C20H21N3O5S — CID 4572353

IUPACethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cc(OC)cc(OC)c3)c2C#N)C1
InChIInChI=1S/C20H21N3O5S/c1-4-28-20(25)23-6-5-15-16(10-21)19(29-17(15)11-23)22-18(24)12-7-13(26-2)9-14(8-12)27-3/h7-9H,4-6,11H2,1-3H3,(H,22,24)
InChIKeyWVJZLZMULVCYGR-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.40
Rot. Bonds5

About ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4572353) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID4572353
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Nameethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cc(OC)cc(OC)c3)c2C#N)C1
InChIInChI=1S/C20H21N3O5S/c1-4-28-20(25)23-6-5-15-16(10-21)19(29-17(15)11-23)22-18(24)12-7-13(26-2)9-14(8-12)27-3/h7-9H,4-6,11H2,1-3H3,(H,22,24)
InChIKeyWVJZLZMULVCYGR-UHFFFAOYSA-N
XLogP3.40
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4572353) is ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(OC)cc(OC)c3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is WVJZLZMULVCYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-28-20(25)23-6-5-15-16(10-21)19(29-17(15)11-23)22-18(24)12-7-13(26-2)9-14(8-12)27-3/h7-9H,4-6,11H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[(3,5-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4572353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).