methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate

C10H8N2O4S — CID 2759774

IUPACmethyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc([N+](=O)[O-])cc2c1N
InChIInChI=1S/C10H8N2O4S/c1-16-10(13)9-8(11)6-4-5(12(14)15)2-3-7(6)17-9/h2-4H,11H2,1H3
InChIKeyWMZGLTDTPSMOMC-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.18
Rot. Bonds2

About methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate

methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 2759774) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate
PubChem CID2759774
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Namemethyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc([N+](=O)[O-])cc2c1N
InChIInChI=1S/C10H8N2O4S/c1-16-10(13)9-8(11)6-4-5(12(14)15)2-3-7(6)17-9/h2-4H,11H2,1H3
InChIKeyWMZGLTDTPSMOMC-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate (CID 2759774) is methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc([N+](=O)[O-])cc2c1N.
What is the InChIKey of methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is WMZGLTDTPSMOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-16-10(13)9-8(11)6-4-5(12(14)15)2-3-7(6)17-9/h2-4H,11H2,1H3.
What are the key properties of methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate?
methyl 3-amino-5-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-5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2759774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).