methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate

C16H14N2O2S — CID 115546387

IUPACmethyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc3sccc3c2)c1N
InChIInChI=1S/C16H14N2O2S/c1-20-16(19)12-3-2-4-13(15(12)17)18-11-5-6-14-10(9-11)7-8-21-14/h2-9,18H,17H2,1H3
InChIKeyMGTGEZUFKFRESX-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.01
Rot. Bonds3

About methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate

methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate (PubChem CID 115546387) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate
PubChem CID115546387
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namemethyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc3sccc3c2)c1N
InChIInChI=1S/C16H14N2O2S/c1-20-16(19)12-3-2-4-13(15(12)17)18-11-5-6-14-10(9-11)7-8-21-14/h2-9,18H,17H2,1H3
InChIKeyMGTGEZUFKFRESX-UHFFFAOYSA-N
XLogP4.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.01
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-amino-3-(4-methoxyanilino)benzoate
CID 115544118
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate
CID 115544378
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
2-N-(1-benzothiophen-5-yl)benzene-1,2-diamine
CID 65475625
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
methyl 2-amino-3-(4-propylanilino)benzoate
CID 115544787
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835
2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid
CID 104500715
methyl 6-(1-benzothiophen-5-ylamino)pyrazine-2-carboxylate
CID 66451733
methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate
CID 2423033
2-amino-3-(3,4-dimethoxyanilino)benzamide
CID 115544343

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate (CID 115546387) is methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate is COC(=O)c1cccc(Nc2ccc3sccc3c2)c1N.
What is the InChIKey of methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate?
The InChIKey is MGTGEZUFKFRESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-16(19)12-3-2-4-13(15(12)17)18-11-5-6-14-10(9-11)7-8-21-14/h2-9,18H,17H2,1H3.
What are the key properties of methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate?
methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate has a molecular weight of 298.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate is sourced from PubChem (CID 115546387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).