5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile

C18H13N3O2S — CID 9025974

IUPAC5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C18H13N3O2S/c19-12-14-11-15(21(22)23)8-9-16(14)20-18(17-7-4-10-24-17)13-5-2-1-3-6-13/h1-11,18,20H/t18-/m0/s1
InChIKeyQAYCKMJLLRWHTL-SFHVURJKSA-N
MW335.39 g/mol
LogP4.73
Rot. Bonds5

About 5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile

5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile (PubChem CID 9025974) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile
PubChem CID9025974
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C18H13N3O2S/c19-12-14-11-15(21(22)23)8-9-16(14)20-18(17-7-4-10-24-17)13-5-2-1-3-6-13/h1-11,18,20H/t18-/m0/s1
InChIKeyQAYCKMJLLRWHTL-SFHVURJKSA-N
XLogP4.73
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.73
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

5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile
CID 9340511
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide
CID 9025944
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509
2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid
CID 115284467
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413534
5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 43399527
4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide
CID 9026086
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile?
The IUPAC name of 5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile (CID 9025974) is 5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile?
The canonical SMILES for 5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of 5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile?
The InChIKey is QAYCKMJLLRWHTL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H13N3O2S/c19-12-14-11-15(21(22)23)8-9-16(14)20-18(17-7-4-10-24-17)13-5-2-1-3-6-13/h1-11,18,20H/t18-/m0/s1.
What are the key properties of 5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile?
5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile has a molecular weight of 335.39 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 9025974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).