N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide

C21H20Cl2N2OS — CID 4161371

IUPACN-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H20Cl2N2OS/c1-12(13-5-7-14(8-6-13)21(2,3)4)24-25-20(26)19-18(23)16-10-9-15(22)11-17(16)27-19/h5-11H,1-4H3,(H,25,26)
InChIKeyZVRATACDVDVJLK-UHFFFAOYSA-N
MW419.38 g/mol
LogP6.66
Rot. Bonds3

About N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 4161371) has the molecular formula C21H20Cl2N2OS and a molecular weight of 419.38 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID4161371
Molecular FormulaC21H20Cl2N2OS
Molecular Weight419.38 g/mol
Exact Mass418.07
IUPAC NameN-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H20Cl2N2OS/c1-12(13-5-7-14(8-6-13)21(2,3)4)24-25-20(26)19-18(23)16-10-9-15(22)11-17(16)27-19/h5-11H,1-4H3,(H,25,26)
InChIKeyZVRATACDVDVJLK-UHFFFAOYSA-N
XLogP6.66
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-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-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4643104
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6293578
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032132
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide
CID 28740425
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 6106697
6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 4987910

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 4161371) is N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide is CC(=NNC(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is ZVRATACDVDVJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2OS/c1-12(13-5-7-14(8-6-13)21(2,3)4)24-25-20(26)19-18(23)16-10-9-15(22)11-17(16)27-19/h5-11H,1-4H3,(H,25,26).
What are the key properties of N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4161371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).