2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

C18H16N4O3S — CID 46644066

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16N4O3S/c23-17(11-26-18-19-14-5-1-2-6-15(14)20-18)21-9-3-4-12-10-13(22(24)25)7-8-16(12)21/h1-2,5-8,10H,3-4,9,11H2,(H,19,20)
InChIKeyMLUVZISPGBDEHK-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.54
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 46644066) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID46644066
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16N4O3S/c23-17(11-26-18-19-14-5-1-2-6-15(14)20-18)21-9-3-4-12-10-13(22(24)25)7-8-16(12)21/h1-2,5-8,10H,3-4,9,11H2,(H,19,20)
InChIKeyMLUVZISPGBDEHK-UHFFFAOYSA-N
XLogP3.54
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.54
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

1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-cyclopentyl-2,3-dihydroindole-5-sulfonamide
CID 43853375
2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26964253
2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 46644068
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 18193397
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 24556675
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299986
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135431927
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299979
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27355024
1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506013

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 46644066) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CSc1nc2ccccc2[nH]1)N1CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is MLUVZISPGBDEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-17(11-26-18-19-14-5-1-2-6-15(14)20-18)21-9-3-4-12-10-13(22(24)25)7-8-16(12)21/h1-2,5-8,10H,3-4,9,11H2,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 368.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 46644066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).