3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one

C15H16ClNO3S — CID 676240

IUPAC3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one
SMILESCOc1ccc(NCCC(=O)c2cccs2)c(OC)c1Cl
InChIInChI=1S/C15H16ClNO3S/c1-19-12-6-5-10(15(20-2)14(12)16)17-8-7-11(18)13-4-3-9-21-13/h3-6,9,17H,7-8H2,1-2H3
InChIKeyQVDBVFIKMUTUAA-UHFFFAOYSA-N
MW325.82 g/mol
LogP4.10
Rot. Bonds7

About 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one

3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one (PubChem CID 676240) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one
PubChem CID676240
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one
SMILESCOc1ccc(NCCC(=O)c2cccs2)c(OC)c1Cl
InChIInChI=1S/C15H16ClNO3S/c1-19-12-6-5-10(15(20-2)14(12)16)17-8-7-11(18)13-4-3-9-21-13/h3-6,9,17H,7-8H2,1-2H3
InChIKeyQVDBVFIKMUTUAA-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-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

3-(2,3-dimethylanilino)-1-thiophen-2-ylpropan-1-one
CID 4187133
3-anilino-1-thiophen-2-ylpropan-1-one
CID 2824394
3-(2,6-dimethylanilino)-1-thiophen-2-ylpropan-1-one
CID 94272976
N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26695152
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9106438
3-(4-phenoxyanilino)-1-thiophen-2-ylpropan-1-one
CID 4110944
(4-oxo-4-thiophen-2-ylbutyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42990147
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
N-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497310
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46653479
N-[3-(5-chloro-2,4-dimethoxyanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499997

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one (CID 676240) is 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one is COc1ccc(NCCC(=O)c2cccs2)c(OC)c1Cl.
What is the InChIKey of 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one?
The InChIKey is QVDBVFIKMUTUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c1-19-12-6-5-10(15(20-2)14(12)16)17-8-7-11(18)13-4-3-9-21-13/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one?
3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one has a molecular weight of 325.82 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,4-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 676240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).