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

C23H18ClN3O3S — CID 147678966

IUPAC5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cccc(Cl)c2c(=O)n1-c1cccc(S(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C23H18ClN3O3S/c24-18-10-4-11-19-21(18)22(28)27(23(29)25-19)16-8-3-9-17(14-16)31(30)26-13-5-7-15-6-1-2-12-20(15)26/h1-4,6,8-12,14H,5,7,13H2,(H,25,29)
InChIKeyGOSMRXLXRWSFAU-UHFFFAOYSA-N
MW451.94 g/mol
LogP3.81
Rot. Bonds3

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

5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione (PubChem CID 147678966) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione
PubChem CID147678966
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Name5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cccc(Cl)c2c(=O)n1-c1cccc(S(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C23H18ClN3O3S/c24-18-10-4-11-19-21(18)22(28)27(23(29)25-19)16-8-3-9-17(14-16)31(30)26-13-5-7-15-6-1-2-12-20(15)26/h1-4,6,8-12,14H,5,7,13H2,(H,25,29)
InChIKeyGOSMRXLXRWSFAU-UHFFFAOYSA-N
XLogP3.81
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione (CID 147678966) is 5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione is O=c1[nH]c2cccc(Cl)c2c(=O)n1-c1cccc(S(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of 5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione?
The InChIKey is GOSMRXLXRWSFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c24-18-10-4-11-19-21(18)22(28)27(23(29)25-19)16-8-3-9-17(14-16)31(30)26-13-5-7-15-6-1-2-12-20(15)26/h1-4,6,8-12,14H,5,7,13H2,(H,25,29).
What are the key properties of 5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione?
5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione has a molecular weight of 451.94 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 147678966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).