7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one

C17H14N2O5S — CID 165011394

IUPAC7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one
SMILESCOc1c(C(C)=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C17H14N2O5S/c1-10(20)14-15(24-2)17(21)18(13-6-7-25-16(13)14)9-11-4-3-5-12(8-11)19(22)23/h3-8H,9H2,1-2H3
InChIKeyLDLWEKYPJPVLQA-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.23
Rot. Bonds5

About 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one

7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one (PubChem CID 165011394) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one
PubChem CID165011394
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one
SMILESCOc1c(C(C)=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C17H14N2O5S/c1-10(20)14-15(24-2)17(21)18(13-6-7-25-16(13)14)9-11-4-3-5-12(8-11)19(22)23/h3-8H,9H2,1-2H3
InChIKeyLDLWEKYPJPVLQA-UHFFFAOYSA-N
XLogP3.23
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one 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

7-acetyl-6-methoxy-4-(2-phenylethyl)thieno[3,2-b]pyridin-5-one
CID 164950352
3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 46246392
N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246501
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138506042
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
CID 164984844
CID 164984844
3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione
CID 46247353
ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 10568788
1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one
CID 21217745
2,7-dibromo-9-[(3-nitrophenyl)methyl]carbazole
CID 134281193
ethyl 4-ethyl-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
CID 138512675

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one (CID 165011394) is 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one is COc1c(C(C)=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one?
The InChIKey is LDLWEKYPJPVLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-10(20)14-15(24-2)17(21)18(13-6-7-25-16(13)14)9-11-4-3-5-12(8-11)19(22)23/h3-8H,9H2,1-2H3.
What are the key properties of 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one?
7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one has a molecular weight of 358.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 165011394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).