2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one

C17H16N2O3S — CID 143095889

IUPAC2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one
SMILESCC1CC(=O)c2cc([N+](=O)[O-])c(SCc3ccccc3)nc2C1
InChIInChI=1S/C17H16N2O3S/c1-11-7-14-13(16(20)8-11)9-15(19(21)22)17(18-14)23-10-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3
InChIKeyCTYIIQRLYPZYOP-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.05
Rot. Bonds4

About 2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one

2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one (PubChem CID 143095889) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one
PubChem CID143095889
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one
SMILESCC1CC(=O)c2cc([N+](=O)[O-])c(SCc3ccccc3)nc2C1
InChIInChI=1S/C17H16N2O3S/c1-11-7-14-13(16(20)8-11)9-15(19(21)22)17(18-14)23-10-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3
InChIKeyCTYIIQRLYPZYOP-UHFFFAOYSA-N
XLogP4.05
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one?
The IUPAC name of 2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one (CID 143095889) is 2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one.
What is the SMILES notation for 2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one?
The canonical SMILES for 2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one is CC1CC(=O)c2cc([N+](=O)[O-])c(SCc3ccccc3)nc2C1.
What is the InChIKey of 2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one?
The InChIKey is CTYIIQRLYPZYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-7-14-13(16(20)8-11)9-15(19(21)22)17(18-14)23-10-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3.
What are the key properties of 2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one?
2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one has a molecular weight of 328.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one is sourced from PubChem (CID 143095889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).