3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide

C16H10ClN3O5S — CID 17098982

IUPAC3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2c([N+](=O)[O-])cccc2c1Cl
InChIInChI=1S/C16H10ClN3O5S/c1-8-5-6-9(19(22)23)7-11(8)18-16(21)15-13(17)10-3-2-4-12(20(24)25)14(10)26-15/h2-7H,1H3,(H,18,21)
InChIKeyVFTZHBHKCOBYAK-UHFFFAOYSA-N
MW391.79 g/mol
LogP4.93
Rot. Bonds4

About 3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide (PubChem CID 17098982) has the molecular formula C16H10ClN3O5S and a molecular weight of 391.79 g/mol. Its IUPAC name is 3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide
PubChem CID17098982
Molecular FormulaC16H10ClN3O5S
Molecular Weight391.79 g/mol
Exact Mass391.00
IUPAC Name3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2c([N+](=O)[O-])cccc2c1Cl
InChIInChI=1S/C16H10ClN3O5S/c1-8-5-6-9(19(22)23)7-11(8)18-16(21)15-13(17)10-3-2-4-12(20(24)25)14(10)26-15/h2-7H,1H3,(H,18,21)
InChIKeyVFTZHBHKCOBYAK-UHFFFAOYSA-N
XLogP4.93
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 28669329
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-chloro-7-nitro-1-benzothiophene-2-carboxamide
CID 17335646
2,6-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 4534169
3-chloro-7-nitro-N-(2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 1302365
ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 9204312
3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 95733493
5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide
CID 55876008
3-chloro-N-(2-methyl-5-nitrophenyl)-2-nitrobenzamide
CID 22238135
3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
CID 1008272
3-chloro-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 17099044
2,3-dimethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 30951453
4-[[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
CID 28669368

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide (CID 17098982) is 3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2c([N+](=O)[O-])cccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is VFTZHBHKCOBYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O5S/c1-8-5-6-9(19(22)23)7-11(8)18-16(21)15-13(17)10-3-2-4-12(20(24)25)14(10)26-15/h2-7H,1H3,(H,18,21).
What are the key properties of 3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 391.79 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methyl-5-nitrophenyl)-7-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17098982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).