2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

C30H32N2O3S — CID 39855329

IUPAC2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCC(C)(C)c1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H32N2O3S/c1-29(2,3)22-16-19(17-23(26(22)34)30(4,5)6)25(33)18-36-28-31-24-15-11-10-14-21(24)27(35)32(28)20-12-8-7-9-13-20/h7-17,34H,18H2,1-6H3
InChIKeyIXWINDPDWXWBCV-UHFFFAOYSA-N
MW500.66 g/mol
LogP6.66
Rot. Bonds5

About 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 39855329) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID39855329
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCC(C)(C)c1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H32N2O3S/c1-29(2,3)22-16-19(17-23(26(22)34)30(4,5)6)25(33)18-36-28-31-24-15-11-10-14-21(24)27(35)32(28)20-12-8-7-9-13-20/h7-17,34H,18H2,1-6H3
InChIKeyIXWINDPDWXWBCV-UHFFFAOYSA-N
XLogP6.66
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one with MolForge

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Related Compounds

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3957106
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 18196963
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
N-(tert-butylcarbamoyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2652620
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (CID 39855329) is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is CC(C)(C)c1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is IXWINDPDWXWBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-29(2,3)22-16-19(17-23(26(22)34)30(4,5)6)25(33)18-36-28-31-24-15-11-10-14-21(24)27(35)32(28)20-12-8-7-9-13-20/h7-17,34H,18H2,1-6H3.
What are the key properties of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 500.66 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 39855329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).