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

C20H25N3O5S — CID 75424679

IUPACethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCN(CC(=O)Nc1cc(OC)ccc1OC)C2
InChIInChI=1S/C20H25N3O5S/c1-4-28-20(25)18-13-7-8-23(10-16(13)29-19(18)21)11-17(24)22-14-9-12(26-2)5-6-15(14)27-3/h5-6,9H,4,7-8,10-11,21H2,1-3H3,(H,22,24)
InChIKeyWPVUBFVHIRVSBC-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.52
Rot. Bonds7

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

ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 75424679) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID75424679
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Nameethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCN(CC(=O)Nc1cc(OC)ccc1OC)C2
InChIInChI=1S/C20H25N3O5S/c1-4-28-20(25)18-13-7-8-23(10-16(13)29-19(18)21)11-17(24)22-14-9-12(26-2)5-6-15(14)27-3/h5-6,9H,4,7-8,10-11,21H2,1-3H3,(H,22,24)
InChIKeyWPVUBFVHIRVSBC-UHFFFAOYSA-N
XLogP2.52
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 8718623
N-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901780
ethyl 2-amino-6-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 155090726
ethyl 6-ethyl-2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 17468013
ethyl 2-amino-6-(cyanomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098093
ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 22464681
2-amino-N-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2291582
ethyl 6-ethyl-2-[[2-(4-methylphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950132
N-(2,5-dimethoxyphenyl)-2-(6,9-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
CID 53113975
ethyl 6-ethyl-2-[[2-(2-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43949988
ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 991368
N-(2,5-dimethoxyphenyl)-2-piperazin-1-ylacetamide;dihydrochloride
CID 56773506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 75424679) is ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(N)sc2c1CCN(CC(=O)Nc1cc(OC)ccc1OC)C2.
What is the InChIKey of ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is WPVUBFVHIRVSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-4-28-20(25)18-13-7-8-23(10-16(13)29-19(18)21)11-17(24)22-14-9-12(26-2)5-6-15(14)27-3/h5-6,9H,4,7-8,10-11,21H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 75424679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).