(2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate

C28H22N2O4S2 — CID 71472931

IUPAC(2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c3c2)cc1
InChIInChI=1S/C28H22N2O4S2/c1-20-12-15-24(16-13-20)36(32,33)34-23-14-17-26-25(18-23)27(31)30(22-10-6-3-7-11-22)28(29-26)35-19-21-8-4-2-5-9-21/h2-18H,19H2,1H3
InChIKeyXNZVQZCEKKFUFZ-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.75
Rot. Bonds7

About (2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate

(2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate (PubChem CID 71472931) has the molecular formula C28H22N2O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate
PubChem CID71472931
Molecular FormulaC28H22N2O4S2
Molecular Weight514.63 g/mol
Exact Mass514.10
IUPAC Name(2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c3c2)cc1
InChIInChI=1S/C28H22N2O4S2/c1-20-12-15-24(16-13-20)36(32,33)34-23-14-17-26-25(18-23)27(31)30(22-10-6-3-7-11-22)28(29-26)35-19-21-8-4-2-5-9-21/h2-18H,19H2,1H3
InChIKeyXNZVQZCEKKFUFZ-UHFFFAOYSA-N
XLogP5.75
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-[(2-fluorophenyl)methylsulfanyl]-6-methyl-3-phenylquinazolin-4-one
CID 175667679
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134146044
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 5007096
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 112802932

Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate (CID 71472931) is (2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c3c2)cc1.
What is the InChIKey of (2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate?
The InChIKey is XNZVQZCEKKFUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4S2/c1-20-12-15-24(16-13-20)36(32,33)34-23-14-17-26-25(18-23)27(31)30(22-10-6-3-7-11-22)28(29-26)35-19-21-8-4-2-5-9-21/h2-18H,19H2,1H3.
What are the key properties of (2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate?
(2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate has a molecular weight of 514.63 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 71472931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).