N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine

C16H13N3O2S — CID 174505679

IUPACN-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine
SMILESO=[N+]([O-])c1ccccc1CNc1csc(-c2ccccn2)c1
InChIInChI=1S/C16H13N3O2S/c20-19(21)15-7-2-1-5-12(15)10-18-13-9-16(22-11-13)14-6-3-4-8-17-14/h1-9,11,18H,10H2
InChIKeyWOKHRWOYBVWANN-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.33
Rot. Bonds5

About N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine

N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine (PubChem CID 174505679) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine
PubChem CID174505679
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC NameN-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine
SMILESO=[N+]([O-])c1ccccc1CNc1csc(-c2ccccn2)c1
InChIInChI=1S/C16H13N3O2S/c20-19(21)15-7-2-1-5-12(15)10-18-13-9-16(22-11-13)14-6-3-4-8-17-14/h1-9,11,18H,10H2
InChIKeyWOKHRWOYBVWANN-UHFFFAOYSA-N
XLogP4.33
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.33
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

3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
CID 62811341
N-[(2-ethylphenyl)methyl]-5-pyrazin-2-ylthiophen-3-amine
CID 174505687
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
N-[(2-nitrophenyl)methyl]quinolin-3-amine
CID 43691125
N-[(2-nitrophenyl)methyl]thieno[3,2-b]pyridin-7-amine
CID 133318070
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
4-methyl-N-[(2-nitrophenyl)methyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55798848
2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine
CID 28676165
N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline
CID 43230062

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine (CID 174505679) is N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine is O=[N+]([O-])c1ccccc1CNc1csc(-c2ccccn2)c1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine?
The InChIKey is WOKHRWOYBVWANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-19(21)15-7-2-1-5-12(15)10-18-13-9-16(22-11-13)14-6-3-4-8-17-14/h1-9,11,18H,10H2.
What are the key properties of N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine?
N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine has a molecular weight of 311.37 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-5-pyridin-2-ylthiophen-3-amine is sourced from PubChem (CID 174505679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).