3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide

C25H18Cl3N3O2S — CID 4643104

IUPAC3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2cc(C)ccc2c1Cl)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H18Cl3N3O2S/c1-13-3-9-19-21(11-13)34-23(22(19)28)25(33)31-30-14(2)15-4-7-17(8-5-15)29-24(32)18-10-6-16(26)12-20(18)27/h3-12H,1-2H3,(H,29,32)(H,31,33)
InChIKeyVKFATIUWLGTFAE-UHFFFAOYSA-N
MW530.86 g/mol
LogP7.58
Rot. Bonds5

About 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 4643104) has the molecular formula C25H18Cl3N3O2S and a molecular weight of 530.86 g/mol. Its IUPAC name is 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID4643104
Molecular FormulaC25H18Cl3N3O2S
Molecular Weight530.86 g/mol
Exact Mass529.02
IUPAC Name3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2cc(C)ccc2c1Cl)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H18Cl3N3O2S/c1-13-3-9-19-21(11-13)34-23(22(19)28)25(33)31-30-14(2)15-4-7-17(8-5-15)29-24(32)18-10-6-16(26)12-20(18)27/h3-12H,1-2H3,(H,29,32)(H,31,33)
InChIKeyVKFATIUWLGTFAE-UHFFFAOYSA-N
XLogP7.58
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide 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-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6293578
N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4161371
3,4-dichloro-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6177494
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
2,4-dichloro-N-[4-[(Z)-N-[(3-chlorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266458
N,N'-bis[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]butanediamide
CID 3404914
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide
CID 4159256
2,4-dichloro-N-[4-[N-[(2-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4288814
3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 3496702
2,4-dichloro-N-[1-(4-chlorophenyl)ethylideneamino]benzamide
CID 904479
3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide
CID 28740425

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide (CID 4643104) is 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide is CC(=NNC(=O)c1sc2cc(C)ccc2c1Cl)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is VKFATIUWLGTFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3N3O2S/c1-13-3-9-19-21(11-13)34-23(22(19)28)25(33)31-30-14(2)15-4-7-17(8-5-15)29-24(32)18-10-6-16(26)12-20(18)27/h3-12H,1-2H3,(H,29,32)(H,31,33).
What are the key properties of 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 530.86 g/mol, XLogP of 7.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4643104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).