2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one

C27H28N2OS — CID 5007096

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H28N2OS/c1-18-14-19(2)16-22(15-18)29-25(30)23-8-6-7-9-24(23)28-26(29)31-17-20-10-12-21(13-11-20)27(3,4)5/h6-16H,17H2,1-5H3
InChIKeyIJBCQTMKUGTAGI-UHFFFAOYSA-N
MW428.60 g/mol
LogP6.59
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one

2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one (PubChem CID 5007096) has the molecular formula C27H28N2OS and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
PubChem CID5007096
Molecular FormulaC27H28N2OS
Molecular Weight428.60 g/mol
Exact Mass428.19
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H28N2OS/c1-18-14-19(2)16-22(15-18)29-25(30)23-8-6-7-9-24(23)28-26(29)31-17-20-10-12-21(13-11-20)27(3,4)5/h6-16H,17H2,1-5H3
InChIKeyIJBCQTMKUGTAGI-UHFFFAOYSA-N
XLogP6.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
3-(3,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 2647350
3-(3,5-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602157
propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 7853599
methyl 2-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7853603
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 4657483
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one (CID 5007096) is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one is Cc1cc(C)cc(-n2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one?
The InChIKey is IJBCQTMKUGTAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS/c1-18-14-19(2)16-22(15-18)29-25(30)23-8-6-7-9-24(23)28-26(29)31-17-20-10-12-21(13-11-20)27(3,4)5/h6-16H,17H2,1-5H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one?
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one has a molecular weight of 428.60 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 5007096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).