6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid

C16H12N2O4S — CID 141007019

IUPAC6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc2c(C(=O)O)c(Nc3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C16H12N2O4S/c1-9-6-7-10-13(8-9)23-15(14(10)16(19)20)17-11-4-2-3-5-12(11)18(21)22/h2-8,17H,1H3,(H,19,20)
InChIKeyQILDMGSEVBFCPA-UHFFFAOYSA-N
MW328.35 g/mol
LogP4.56
Rot. Bonds4

About 6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid

6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid (PubChem CID 141007019) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
PubChem CID141007019
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc2c(C(=O)O)c(Nc3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C16H12N2O4S/c1-9-6-7-10-13(8-9)23-15(14(10)16(19)20)17-11-4-2-3-5-12(11)18(21)22/h2-8,17H,1H3,(H,19,20)
InChIKeyQILDMGSEVBFCPA-UHFFFAOYSA-N
XLogP4.56
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 91500397
ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422189
ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422260
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368
2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
CID 23444552
2-(2-nitroanilino)-4-phenylbenzoic acid
CID 68959849
7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 18422360
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate
CID 18422238

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid (CID 141007019) is 6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid is Cc1ccc2c(C(=O)O)c(Nc3ccccc3[N+](=O)[O-])sc2c1.
What is the InChIKey of 6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid?
The InChIKey is QILDMGSEVBFCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-9-6-7-10-13(8-9)23-15(14(10)16(19)20)17-11-4-2-3-5-12(11)18(21)22/h2-8,17H,1H3,(H,19,20).
What are the key properties of 6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid?
6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 141007019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).