N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine

C13H10N2O3S — CID 3146479

IUPACN-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine
SMILESO=[N+]([O-])c1sc2ccccc2c1NCc1ccco1
InChIInChI=1S/C13H10N2O3S/c16-15(17)13-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)19-13/h1-7,14H,8H2
InChIKeyHOQGOOLTSZRWCM-UHFFFAOYSA-N
MW274.30 g/mol
LogP4.01
Rot. Bonds4

About N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine

N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine (PubChem CID 3146479) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine
PubChem CID3146479
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC NameN-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine
SMILESO=[N+]([O-])c1sc2ccccc2c1NCc1ccco1
InChIInChI=1S/C13H10N2O3S/c16-15(17)13-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)19-13/h1-7,14H,8H2
InChIKeyHOQGOOLTSZRWCM-UHFFFAOYSA-N
XLogP4.01
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 54.01
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
N-(furan-2-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8868004
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)quinazolin-4-amine
CID 696673
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(furan-2-yl)methanamine
CID 60662713
6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22528636
N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride
CID 17331715
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039
2-(furan-2-ylmethylamino)-5-nitrobenzoate
CID 7202536
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
CID 103141136
4-bromo-N-(furan-2-ylmethyl)-3-nitropyridin-2-amine
CID 24903357

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine?
The IUPAC name of N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine (CID 3146479) is N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine is O=[N+]([O-])c1sc2ccccc2c1NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine?
The InChIKey is HOQGOOLTSZRWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-15(17)13-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)19-13/h1-7,14H,8H2.
What are the key properties of N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine?
N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine has a molecular weight of 274.30 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 3146479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).