methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate

C10H8N2O4S — CID 12695141

IUPACmethyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2c([N+](=O)[O-])cccc2c1N
InChIInChI=1S/C10H8N2O4S/c1-16-10(13)9-7(11)5-3-2-4-6(12(14)15)8(5)17-9/h2-4H,11H2,1H3
InChIKeyJHMVVZOALREZOL-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.18
Rot. Bonds2

About methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate

methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate (PubChem CID 12695141) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
PubChem CID12695141
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Namemethyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2c([N+](=O)[O-])cccc2c1N
InChIInChI=1S/C10H8N2O4S/c1-16-10(13)9-7(11)5-3-2-4-6(12(14)15)8(5)17-9/h2-4H,11H2,1H3
InChIKeyJHMVVZOALREZOL-UHFFFAOYSA-N
XLogP2.18
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.18
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

ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 9204312
methyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737610
methyl 7-nitro-1-benzofuran-3-carboxylate
CID 119022533
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351
dimethyl 2-benzothiophene-1,3-dicarboxylate
CID 24977408
methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
CID 58222805
methyl 3-methyl-5-nitroisoquinoline-1-carboxylate
CID 82572089
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate;pyridine
CID 160853346
7-methoxy-2-nitro-1-benzothiophen-3-amine
CID 19800078
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
CID 139787222

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate (CID 12695141) is methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2c([N+](=O)[O-])cccc2c1N.
What is the InChIKey of methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is JHMVVZOALREZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-16-10(13)9-7(11)5-3-2-4-6(12(14)15)8(5)17-9/h2-4H,11H2,1H3.
What are the key properties of methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate?
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 252.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 12695141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).