2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one

C27H22Cl2N4OS — CID 19798659

IUPAC2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
SMILESCC(C)(C)c1nc(SCc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C27H22Cl2N4OS/c1-27(2,3)26-31-21-10-6-4-8-17(21)24(32-26)35-15-23-30-22-11-7-5-9-18(22)25(34)33(23)16-12-13-19(28)20(29)14-16/h4-14H,15H2,1-3H3
InChIKeyGEWDHPCUZHKGCI-UHFFFAOYSA-N
MW521.47 g/mol
LogP7.23
Rot. Bonds4

About 2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one

2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one (PubChem CID 19798659) has the molecular formula C27H22Cl2N4OS and a molecular weight of 521.47 g/mol. Its IUPAC name is 2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
PubChem CID19798659
Molecular FormulaC27H22Cl2N4OS
Molecular Weight521.47 g/mol
Exact Mass520.09
IUPAC Name2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
SMILESCC(C)(C)c1nc(SCc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C27H22Cl2N4OS/c1-27(2,3)26-31-21-10-6-4-8-17(21)24(32-26)35-15-23-30-22-11-7-5-9-18(22)25(34)33(23)16-12-13-19(28)20(29)14-16/h4-14H,15H2,1-3H3
InChIKeyGEWDHPCUZHKGCI-UHFFFAOYSA-N
XLogP7.23
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(bromomethyl)-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 21216044
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
CID 19798657
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 24526107
3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2809763
6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one
CID 17313166
2-ethyl-3-phenylquinazolin-4-one
CID 719985
2-(chloromethyl)-3-(4-fluoro-3-methylphenyl)quinazolin-4-one
CID 62812753
3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
CID 2569838
4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline
CID 7210038
2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 135533146

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one (CID 19798659) is 2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one is CC(C)(C)c1nc(SCc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c2ccccc2n1.
What is the InChIKey of 2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one?
The InChIKey is GEWDHPCUZHKGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4OS/c1-27(2,3)26-31-21-10-6-4-8-17(21)24(32-26)35-15-23-30-22-11-7-5-9-18(22)25(34)33(23)16-12-13-19(28)20(29)14-16/h4-14H,15H2,1-3H3.
What are the key properties of 2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one?
2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one has a molecular weight of 521.47 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one is sourced from PubChem (CID 19798659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).