N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide

C18H10FN3O3S — CID 2808452

IUPACN-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide
SMILESN#Cc1sc(-c2ccc(F)cc2)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H10FN3O3S/c19-13-6-4-11(5-7-13)16-9-15(17(10-20)26-16)21-18(23)12-2-1-3-14(8-12)22(24)25/h1-9H,(H,21,23)
InChIKeyQCMFZVDTZRSXGF-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.59
Rot. Bonds4

About N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide

N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide (PubChem CID 2808452) has the molecular formula C18H10FN3O3S and a molecular weight of 367.36 g/mol. Its IUPAC name is N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide
PubChem CID2808452
Molecular FormulaC18H10FN3O3S
Molecular Weight367.36 g/mol
Exact Mass367.04
IUPAC NameN-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide
SMILESN#Cc1sc(-c2ccc(F)cc2)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H10FN3O3S/c19-13-6-4-11(5-7-13)16-9-15(17(10-20)26-16)21-18(23)12-2-1-3-14(8-12)22(24)25/h1-9H,(H,21,23)
InChIKeyQCMFZVDTZRSXGF-UHFFFAOYSA-N
XLogP4.59
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.59
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-(5-fluoro-2-hydroxyphenyl)-3-nitrobenzamide
CID 90714767
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 126058063
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 2990730
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
CID 4179547
N-(4-fluorophenyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 59733390
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide
CID 5008870
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide (CID 2808452) is N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide is N#Cc1sc(-c2ccc(F)cc2)cc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide?
The InChIKey is QCMFZVDTZRSXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3O3S/c19-13-6-4-11(5-7-13)16-9-15(17(10-20)26-16)21-18(23)12-2-1-3-14(8-12)22(24)25/h1-9H,(H,21,23).
What are the key properties of N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide?
N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide has a molecular weight of 367.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 2808452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).