3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione

C24H20N4O5S — CID 86609978

IUPAC3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cccc(C=NO)c2c(=O)n1-c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C24H20N4O5S/c29-23-22-17(15-25-31)7-3-11-20(22)26-24(30)28(23)18-9-4-10-19(14-18)34(32,33)27-13-5-8-16-6-1-2-12-21(16)27/h1-4,6-7,9-12,14-15,31H,5,8,13H2,(H,26,30)
InChIKeyDNUSGKORGHSYGM-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.63
Rot. Bonds4

About 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione

3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione (PubChem CID 86609978) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione
PubChem CID86609978
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cccc(C=NO)c2c(=O)n1-c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C24H20N4O5S/c29-23-22-17(15-25-31)7-3-11-20(22)26-24(30)28(23)18-9-4-10-19(14-18)34(32,33)27-13-5-8-16-6-1-2-12-21(16)27/h1-4,6-7,9-12,14-15,31H,5,8,13H2,(H,26,30)
InChIKeyDNUSGKORGHSYGM-UHFFFAOYSA-N
XLogP2.63
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione (CID 86609978) is 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c2cccc(C=NO)c2c(=O)n1-c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione?
The InChIKey is DNUSGKORGHSYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c29-23-22-17(15-25-31)7-3-11-20(22)26-24(30)28(23)18-9-4-10-19(14-18)34(32,33)27-13-5-8-16-6-1-2-12-21(16)27/h1-4,6-7,9-12,14-15,31H,5,8,13H2,(H,26,30).
What are the key properties of 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione?
3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione has a molecular weight of 476.51 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-(hydroxyiminomethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 86609978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).