ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate

C21H24N2O4S — CID 164820266

IUPACethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCCCCOc1c(C(=O)OCC)c2sccc2n(Cc2ccc(N)cc2)c1=O
InChIInChI=1S/C21H24N2O4S/c1-3-5-11-27-18-17(21(25)26-4-2)19-16(10-12-28-19)23(20(18)24)13-14-6-8-15(22)9-7-14/h6-10,12H,3-5,11,13,22H2,1-2H3
InChIKeyVXDVQMBLDSWCCF-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.05
Rot. Bonds8

About ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate

ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate (PubChem CID 164820266) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
PubChem CID164820266
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCCCCOc1c(C(=O)OCC)c2sccc2n(Cc2ccc(N)cc2)c1=O
InChIInChI=1S/C21H24N2O4S/c1-3-5-11-27-18-17(21(25)26-4-2)19-16(10-12-28-19)23(20(18)24)13-14-6-8-15(22)9-7-14/h6-10,12H,3-5,11,13,22H2,1-2H3
InChIKeyVXDVQMBLDSWCCF-UHFFFAOYSA-N
XLogP4.05
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-ethyl-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
CID 138512675
4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate
CID 165010814
4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512801
ethyl 6-butoxy-5-oxo-4-[(8-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate;6-hydroxy-5-oxo-4-[(8-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;methane
CID 165007544
6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 165048823
ethyl 5-oxo-6-phenylmethoxy-4-(piperidin-4-ylmethyl)thieno[3,2-b]pyridine-7-carboxylate
CID 138506103
ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate
CID 138506025
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
(7-amino-4-butoxy-1-ethyl-2-oxoquinolin-3-yl) acetate
CID 23300562
7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one
CID 165011394
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 143011204
3-ethyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 6486274

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate (CID 164820266) is ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate is CCCCOc1c(C(=O)OCC)c2sccc2n(Cc2ccc(N)cc2)c1=O.
What is the InChIKey of ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is VXDVQMBLDSWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-5-11-27-18-17(21(25)26-4-2)19-16(10-12-28-19)23(20(18)24)13-14-6-8-15(22)9-7-14/h6-10,12H,3-5,11,13,22H2,1-2H3.
What are the key properties of ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 164820266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).