3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide

C18H14ClN3O3S — CID 3496702

IUPAC3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2cc(C)ccc2c1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN3O3S/c1-10-6-7-14-15(8-10)26-17(16(14)19)18(23)21-20-11(2)12-4-3-5-13(9-12)22(24)25/h3-9H,1-2H3,(H,21,23)
InChIKeyZNYRMAXTTYYSFF-UHFFFAOYSA-N
MW387.85 g/mol
LogP4.93
Rot. Bonds4

About 3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 3496702) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID3496702
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2cc(C)ccc2c1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN3O3S/c1-10-6-7-14-15(8-10)26-17(16(14)19)18(23)21-20-11(2)12-4-3-5-13(9-12)22(24)25/h3-9H,1-2H3,(H,21,23)
InChIKeyZNYRMAXTTYYSFF-UHFFFAOYSA-N
XLogP4.93
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
3-chloro-6-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
CID 6074187
3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4643104
3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6293578
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 6005779
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
N-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402036
4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide (CID 3496702) is 3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide is CC(=NNC(=O)c1sc2cc(C)ccc2c1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is ZNYRMAXTTYYSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-10-6-7-14-15(8-10)26-17(16(14)19)18(23)21-20-11(2)12-4-3-5-13(9-12)22(24)25/h3-9H,1-2H3,(H,21,23).
What are the key properties of 3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 387.85 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3496702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).