(7-nitro-1-benzothiophen-3-yl)methanamine

C9H8N2O2S — CID 119082910

IUPAC(7-nitro-1-benzothiophen-3-yl)methanamine
SMILESNCc1csc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C9H8N2O2S/c10-4-6-5-14-9-7(6)2-1-3-8(9)11(12)13/h1-3,5H,4,10H2
InChIKeyYGWAPHMPYDFXEX-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.27
Rot. Bonds2

About (7-nitro-1-benzothiophen-3-yl)methanamine

(7-nitro-1-benzothiophen-3-yl)methanamine (PubChem CID 119082910) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is (7-nitro-1-benzothiophen-3-yl)methanamine.

Molecular Properties

Compound Name(7-nitro-1-benzothiophen-3-yl)methanamine
PubChem CID119082910
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name(7-nitro-1-benzothiophen-3-yl)methanamine
SMILESNCc1csc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C9H8N2O2S/c10-4-6-5-14-9-7(6)2-1-3-8(9)11(12)13/h1-3,5H,4,10H2
InChIKeyYGWAPHMPYDFXEX-UHFFFAOYSA-N
XLogP2.27
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (7-nitro-1-benzothiophen-3-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-7-nitro-1-benzothiophen-3-amine
CID 91737306
(7-fluoro-1-benzothiophen-3-yl)methanamine
CID 83398009
(7-fluoro-1-benzothiophen-3-yl)methanamine;hydrochloride
CID 155973410
(7-nitro-1H-indol-3-yl)methanamine
CID 76844656
2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone
CID 176906453
2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol
CID 171478833
[3-(methylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117181413
(1-methyl-3-nitroindol-7-yl)methanamine
CID 83882353
1,5,9-trinitrotriphenylene
CID 86227277
1-nitronaphthalene;hydrate
CID 174470741
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
CID 12695141
N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline
CID 60964365

Frequently Asked Questions

What is the IUPAC name of (7-nitro-1-benzothiophen-3-yl)methanamine?
The IUPAC name of (7-nitro-1-benzothiophen-3-yl)methanamine (CID 119082910) is (7-nitro-1-benzothiophen-3-yl)methanamine.
What is the SMILES notation for (7-nitro-1-benzothiophen-3-yl)methanamine?
The canonical SMILES for (7-nitro-1-benzothiophen-3-yl)methanamine is NCc1csc2c([N+](=O)[O-])cccc12.
What is the InChIKey of (7-nitro-1-benzothiophen-3-yl)methanamine?
The InChIKey is YGWAPHMPYDFXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c10-4-6-5-14-9-7(6)2-1-3-8(9)11(12)13/h1-3,5H,4,10H2.
What are the key properties of (7-nitro-1-benzothiophen-3-yl)methanamine?
(7-nitro-1-benzothiophen-3-yl)methanamine has a molecular weight of 208.24 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-nitro-1-benzothiophen-3-yl)methanamine is sourced from PubChem (CID 119082910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).