ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate

C17H12Cl2N2O4S — CID 5074224

IUPACethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(N)c(C(=O)c3ccc(Cl)cc3Cl)sc2[nH]c1=O
InChIInChI=1S/C17H12Cl2N2O4S/c1-2-25-17(24)10-6-9-12(20)14(26-16(9)21-15(10)23)13(22)8-4-3-7(18)5-11(8)19/h3-6H,2,20H2,1H3,(H,21,23)
InChIKeyHTAVYOMCWKJGKW-UHFFFAOYSA-N
MW411.27 g/mol
LogP3.89
Rot. Bonds4

About ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate

ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 5074224) has the molecular formula C17H12Cl2N2O4S and a molecular weight of 411.27 g/mol. Its IUPAC name is ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
PubChem CID5074224
Molecular FormulaC17H12Cl2N2O4S
Molecular Weight411.27 g/mol
Exact Mass409.99
IUPAC Nameethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(N)c(C(=O)c3ccc(Cl)cc3Cl)sc2[nH]c1=O
InChIInChI=1S/C17H12Cl2N2O4S/c1-2-25-17(24)10-6-9-12(20)14(26-16(9)21-15(10)23)13(22)8-4-3-7(18)5-11(8)19/h3-6H,2,20H2,1H3,(H,21,23)
InChIKeyHTAVYOMCWKJGKW-UHFFFAOYSA-N
XLogP3.89
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridin-2-yl]-(2,4-dichlorophenyl)methanone
CID 23802491
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
3-amino-2-[ethyl(phenyl)carbamoyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
CID 90866364
[3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-2-yl]-(2,4-dichlorophenyl)methanone
CID 1001525
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862850
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 5-(2,5-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093124
[3-amino-6-(4-methoxyphenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-(2,4-dichlorophenyl)methanone
CID 23773333
ethyl 2-[(2,4-dichlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 9013539
ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
CID 18358857
ethyl 4-amino-7-chloroquinoline-3-carboxylate
CID 609428

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate (CID 5074224) is ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cc2c(N)c(C(=O)c3ccc(Cl)cc3Cl)sc2[nH]c1=O.
What is the InChIKey of ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is HTAVYOMCWKJGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4S/c1-2-25-17(24)10-6-9-12(20)14(26-16(9)21-15(10)23)13(22)8-4-3-7(18)5-11(8)19/h3-6H,2,20H2,1H3,(H,21,23).
What are the key properties of ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 411.27 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(2,4-dichlorobenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 5074224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).