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

C21H24N2O6S — CID 16829428

IUPACethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C21H24N2O6S/c1-5-29-21(26)17-13-9-10-23(12(2)24)11-16(13)30-20(17)22-19(25)14-7-6-8-15(27-3)18(14)28-4/h6-8H,5,9-11H2,1-4H3,(H,22,25)
InChIKeyNXDGZGPFVAROOR-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.10
Rot. Bonds6

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

ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 16829428) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID16829428
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Nameethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C21H24N2O6S/c1-5-29-21(26)17-13-9-10-23(12(2)24)11-16(13)30-20(17)22-19(25)14-7-6-8-15(27-3)18(14)28-4/h6-8H,5,9-11H2,1-4H3,(H,22,25)
InChIKeyNXDGZGPFVAROOR-UHFFFAOYSA-N
XLogP3.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 16829428) is ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is NXDGZGPFVAROOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-5-29-21(26)17-13-9-10-23(12(2)24)11-16(13)30-20(17)22-19(25)14-7-6-8-15(27-3)18(14)28-4/h6-8H,5,9-11H2,1-4H3,(H,22,25).
What are the key properties of ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-[(2,3-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 16829428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).