3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide

C19H14N2O4S2 — CID 19299652

IUPAC3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2cccs2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O4S2/c22-17(18-8-3-9-26-18)12-27-16-7-2-5-14(11-16)20-19(23)13-4-1-6-15(10-13)21(24)25/h1-11H,12H2,(H,20,23)
InChIKeyBZJWILIMNYNZDG-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.88
Rot. Bonds7

About 3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide

3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide (PubChem CID 19299652) has the molecular formula C19H14N2O4S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
PubChem CID19299652
Molecular FormulaC19H14N2O4S2
Molecular Weight398.47 g/mol
Exact Mass398.04
IUPAC Name3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2cccs2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O4S2/c22-17(18-8-3-9-26-18)12-27-16-7-2-5-14(11-16)20-19(23)13-4-1-6-15(10-13)21(24)25/h1-11H,12H2,(H,20,23)
InChIKeyBZJWILIMNYNZDG-UHFFFAOYSA-N
XLogP4.88
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906235
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299647
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18905095
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19299434
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 19299704
N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298489
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide?
The IUPAC name of 3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide (CID 19299652) is 3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide?
The canonical SMILES for 3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide is O=C(Nc1cccc(SCC(=O)c2cccs2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide?
The InChIKey is BZJWILIMNYNZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S2/c22-17(18-8-3-9-26-18)12-27-16-7-2-5-14(11-16)20-19(23)13-4-1-6-15(10-13)21(24)25/h1-11H,12H2,(H,20,23).
What are the key properties of 3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide?
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide has a molecular weight of 398.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide is sourced from PubChem (CID 19299652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).