2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one

C41H44N4O2S2 — CID 46370331

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
SMILESCC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2CCCn2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C41H44N4O2S2/c1-40(2,3)30-20-16-28(17-21-30)26-48-38-42-34-14-9-7-12-32(34)36(46)44(38)24-11-25-45-37(47)33-13-8-10-15-35(33)43-39(45)49-27-29-18-22-31(23-19-29)41(4,5)6/h7-10,12-23H,11,24-27H2,1-6H3
InChIKeyAUPLMTJWCMOALL-UHFFFAOYSA-N
MW688.96 g/mol
LogP9.38
Rot. Bonds10

About 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one

2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one (PubChem CID 46370331) has the molecular formula C41H44N4O2S2 and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
PubChem CID46370331
Molecular FormulaC41H44N4O2S2
Molecular Weight688.96 g/mol
Exact Mass688.29
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
SMILESCC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2CCCn2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C41H44N4O2S2/c1-40(2,3)30-20-16-28(17-21-30)26-48-38-42-34-14-9-7-12-32(34)36(46)44(38)24-11-25-45-37(47)33-13-8-10-15-35(33)43-39(45)49-27-29-18-22-31(23-19-29)41(4,5)6/h7-10,12-23H,11,24-27H2,1-6H3
InChIKeyAUPLMTJWCMOALL-UHFFFAOYSA-N
XLogP9.38
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one with MolForge

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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide
CID 22589599
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 5007096
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473521
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one (CID 46370331) is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one is CC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2CCCn2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one?
The InChIKey is AUPLMTJWCMOALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4O2S2/c1-40(2,3)30-20-16-28(17-21-30)26-48-38-42-34-14-9-7-12-32(34)36(46)44(38)24-11-25-45-37(47)33-13-8-10-15-35(33)43-39(45)49-27-29-18-22-31(23-19-29)41(4,5)6/h7-10,12-23H,11,24-27H2,1-6H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one?
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one has a molecular weight of 688.96 g/mol, XLogP of 9.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 46370331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).