1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone

C17H12N2O3S — CID 112802330

IUPAC1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O3S/c20-16(13-5-3-6-14(10-13)19(21)22)11-23-17-9-8-12-4-1-2-7-15(12)18-17/h1-10H,11H2
InChIKeyGSWJUEUMNRCNSS-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.12
Rot. Bonds5

About 1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone

1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone (PubChem CID 112802330) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
PubChem CID112802330
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O3S/c20-16(13-5-3-6-14(10-13)19(21)22)11-23-17-9-8-12-4-1-2-7-15(12)18-17/h1-10H,11H2
InChIKeyGSWJUEUMNRCNSS-UHFFFAOYSA-N
XLogP4.12
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
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

2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 63903457
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
CID 2800836
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
2-quinolin-2-ylsulfanylacetamide
CID 2056006
1-(4-ethoxyphenyl)-2-quinolin-2-ylsulfanylethanone
CID 112781068
4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60699042
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 3754402
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4527616

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone (CID 112802330) is 1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone is O=C(CSc1ccc2ccccc2n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone?
The InChIKey is GSWJUEUMNRCNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-16(13-5-3-6-14(10-13)19(21)22)11-23-17-9-8-12-4-1-2-7-15(12)18-17/h1-10H,11H2.
What are the key properties of 1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone?
1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone has a molecular weight of 324.36 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 112802330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).