6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one

C29H17Cl3N4OS — CID 17313166

IUPAC6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2nc(CSc2nc(-c3ccccc3)nc3ccccc23)n1-c1ccccc1Cl
InChIInChI=1S/C29H17Cl3N4OS/c30-18-14-20-26(22(32)15-18)34-25(36(29(20)37)24-13-7-5-11-21(24)31)16-38-28-19-10-4-6-12-23(19)33-27(35-28)17-8-2-1-3-9-17/h1-15H,16H2
InChIKeyDEUGWONEOQBDDY-UHFFFAOYSA-N
MW575.91 g/mol
LogP8.25
Rot. Bonds5

About 6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one

6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 17313166) has the molecular formula C29H17Cl3N4OS and a molecular weight of 575.91 g/mol. Its IUPAC name is 6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID17313166
Molecular FormulaC29H17Cl3N4OS
Molecular Weight575.91 g/mol
Exact Mass574.02
IUPAC Name6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2nc(CSc2nc(-c3ccccc3)nc3ccccc23)n1-c1ccccc1Cl
InChIInChI=1S/C29H17Cl3N4OS/c30-18-14-20-26(22(32)15-18)34-25(36(29(20)37)24-13-7-5-11-21(24)31)16-38-28-19-10-4-6-12-23(19)33-27(35-28)17-8-2-1-3-9-17/h1-15H,16H2
InChIKeyDEUGWONEOQBDDY-UHFFFAOYSA-N
XLogP8.25
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.91
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one (CID 17313166) is 6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one is O=c1c2cc(Cl)cc(Cl)c2nc(CSc2nc(-c3ccccc3)nc3ccccc23)n1-c1ccccc1Cl.
What is the InChIKey of 6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is DEUGWONEOQBDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl3N4OS/c30-18-14-20-26(22(32)15-18)34-25(36(29(20)37)24-13-7-5-11-21(24)31)16-38-28-19-10-4-6-12-23(19)33-27(35-28)17-8-2-1-3-9-17/h1-15H,16H2.
What are the key properties of 6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one?
6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 575.91 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 17313166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).