N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine

C15H11N3O5S — CID 5296564

IUPACN-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine
SMILESCOc1ccccc1Nc1c([N+](=O)[O-])sc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H11N3O5S/c1-23-12-5-3-2-4-11(12)16-14-10-8-9(17(19)20)6-7-13(10)24-15(14)18(21)22/h2-8,16H,1H3
InChIKeyRRKQFDRRYVDQOO-UHFFFAOYSA-N
MW345.34 g/mol
LogP4.47
Rot. Bonds5

About N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine

N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine (PubChem CID 5296564) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine
PubChem CID5296564
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC NameN-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine
SMILESCOc1ccccc1Nc1c([N+](=O)[O-])sc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H11N3O5S/c1-23-12-5-3-2-4-11(12)16-14-10-8-9(17(19)20)6-7-13(10)24-15(14)18(21)22/h2-8,16H,1H3
InChIKeyRRKQFDRRYVDQOO-UHFFFAOYSA-N
XLogP4.47
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-methoxy-N-(2-methoxyphenyl)-3-nitroacridin-9-amine
CID 10499695
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
2-methoxy-N-(2,4,6-trinitrophenoxy)aniline
CID 88595157
2-bromo-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 1371919
2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16776347
N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline
CID 43717768
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
2-nitrothioxanthen-9-one
CID 12754955
1-methoxy-N-methyl-7-nitroacridin-9-amine
CID 71397248
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine?
The IUPAC name of N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine (CID 5296564) is N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine?
The canonical SMILES for N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine is COc1ccccc1Nc1c([N+](=O)[O-])sc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine?
The InChIKey is RRKQFDRRYVDQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S/c1-23-12-5-3-2-4-11(12)16-14-10-8-9(17(19)20)6-7-13(10)24-15(14)18(21)22/h2-8,16H,1H3.
What are the key properties of N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine?
N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine has a molecular weight of 345.34 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine is sourced from PubChem (CID 5296564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).