7-methoxy-2-nitro-1-benzothiophen-3-amine

C9H8N2O3S — CID 19800078

IUPAC7-methoxy-2-nitro-1-benzothiophen-3-amine
SMILESCOc1cccc2c(N)c([N+](=O)[O-])sc12
InChIInChI=1S/C9H8N2O3S/c1-14-6-4-2-3-5-7(10)9(11(12)13)15-8(5)6/h2-4H,10H2,1H3
InChIKeyKGJQEENLFXZMJF-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.40
Rot. Bonds2

About 7-methoxy-2-nitro-1-benzothiophen-3-amine

7-methoxy-2-nitro-1-benzothiophen-3-amine (PubChem CID 19800078) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 7-methoxy-2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name7-methoxy-2-nitro-1-benzothiophen-3-amine
PubChem CID19800078
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name7-methoxy-2-nitro-1-benzothiophen-3-amine
SMILESCOc1cccc2c(N)c([N+](=O)[O-])sc12
InChIInChI=1S/C9H8N2O3S/c1-14-6-4-2-3-5-7(10)9(11(12)13)15-8(5)6/h2-4H,10H2,1H3
InChIKeyKGJQEENLFXZMJF-UHFFFAOYSA-N
XLogP2.40
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-bromo-7-methoxy-1-benzothiophen-3-amine
CID 130798724
methanol;3-methoxybenzene-1,2-diamine
CID 174908169
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
CID 12695141
2,6-dimethoxyaniline;ethane
CID 145233133
2-amino-5-methoxythioxanthen-9-one
CID 89020370
3,7-dimethoxy-1-benzothiophene-2-carboxylic acid
CID 83919270
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
3-(2,6-dimethoxyphenoxy)-5-nitroaniline
CID 80865638
2-chloro-7-methoxy-1-benzothiophene-3-carboxylic acid
CID 83825002
2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline
CID 170184022
6,7-dimethoxy-4-nitro-1,3-benzothiazol-2-amine
CID 96710251
(5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118409758

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-nitro-1-benzothiophen-3-amine?
The IUPAC name of 7-methoxy-2-nitro-1-benzothiophen-3-amine (CID 19800078) is 7-methoxy-2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for 7-methoxy-2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for 7-methoxy-2-nitro-1-benzothiophen-3-amine is COc1cccc2c(N)c([N+](=O)[O-])sc12.
What is the InChIKey of 7-methoxy-2-nitro-1-benzothiophen-3-amine?
The InChIKey is KGJQEENLFXZMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-14-6-4-2-3-5-7(10)9(11(12)13)15-8(5)6/h2-4H,10H2,1H3.
What are the key properties of 7-methoxy-2-nitro-1-benzothiophen-3-amine?
7-methoxy-2-nitro-1-benzothiophen-3-amine has a molecular weight of 224.24 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 19800078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).