methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate

C17H16N2O2S — CID 18422238

IUPACmethyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccccc2N)sc2ccc(C)cc12
InChIInChI=1S/C17H16N2O2S/c1-10-7-8-14-11(9-10)15(17(20)21-2)16(22-14)19-13-6-4-3-5-12(13)18/h3-9,19H,18H2,1-2H3
InChIKeyPFRZKSQRSJESHT-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.32
Rot. Bonds3

About methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate

methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate (PubChem CID 18422238) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate
PubChem CID18422238
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Namemethyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccccc2N)sc2ccc(C)cc12
InChIInChI=1S/C17H16N2O2S/c1-10-7-8-14-11(9-10)15(17(20)21-2)16(22-14)19-13-6-4-3-5-12(13)18/h3-9,19H,18H2,1-2H3
InChIKeyPFRZKSQRSJESHT-UHFFFAOYSA-N
XLogP4.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate
CID 126592526
methyl 2-(methylamino)-1-benzothiophene-3-carboxylate
CID 20676197
butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate
CID 130239272
methyl 4-(2-aminoanilino)benzoate
CID 68667054
ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422189
2-N-(2,4-dimethylphenyl)benzene-1,2-diamine
CID 29067178
6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 141007019
methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134971840
methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate
CID 167133053
methyl 2-amino-5-methyl-1H-indole-3-carboxylate
CID 112695143
methyl 2,6-diamino-4-methylbenzoate
CID 57005581
ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422260

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate (CID 18422238) is methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate is COC(=O)c1c(Nc2ccccc2N)sc2ccc(C)cc12.
What is the InChIKey of methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is PFRZKSQRSJESHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-10-7-8-14-11(9-10)15(17(20)21-2)16(22-14)19-13-6-4-3-5-12(13)18/h3-9,19H,18H2,1-2H3.
What are the key properties of methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate?
methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminoanilino)-5-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18422238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).