N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine

C15H12N2O3S — CID 3073479

IUPACN-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine
SMILESCOc1ccc(Nc2c([N+](=O)[O-])sc3ccccc23)cc1
InChIInChI=1S/C15H12N2O3S/c1-20-11-8-6-10(7-9-11)16-14-12-4-2-3-5-13(12)21-15(14)17(18)19/h2-9,16H,1H3
InChIKeyASMKKXOINQQUEH-UHFFFAOYSA-N
MW300.34 g/mol
LogP4.56
Rot. Bonds4

About N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine

N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine (PubChem CID 3073479) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine
PubChem CID3073479
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC NameN-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine
SMILESCOc1ccc(Nc2c([N+](=O)[O-])sc3ccccc23)cc1
InChIInChI=1S/C15H12N2O3S/c1-20-11-8-6-10(7-9-11)16-14-12-4-2-3-5-13(12)21-15(14)17(18)19/h2-9,16H,1H3
InChIKeyASMKKXOINQQUEH-UHFFFAOYSA-N
XLogP4.56
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 54.56
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

N-methyl-2-nitro-1-benzothiophen-3-amine
CID 14868509
ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
CID 14868511
4-(4-methoxyanilino)-3-nitro-1-phenylquinolin-2-one
CID 23473427
5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine
CID 3073492
methyl 3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3368633
1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 3073491
N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine
CID 3146479
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
6-methoxy-2-nitro-1-benzothiophen-3-amine
CID 19800047
4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
(4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone
CID 46228262

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine?
The IUPAC name of N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine (CID 3073479) is N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine is COc1ccc(Nc2c([N+](=O)[O-])sc3ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine?
The InChIKey is ASMKKXOINQQUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-20-11-8-6-10(7-9-11)16-14-12-4-2-3-5-13(12)21-15(14)17(18)19/h2-9,16H,1H3.
What are the key properties of N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine?
N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine has a molecular weight of 300.34 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 3073479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).