4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

C28H26ClN3O2S — CID 46351307

IUPAC4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESC=Cc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2Cc2ccc(C(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C28H26ClN3O2S/c1-4-19-5-7-21(8-6-19)17-35-28-31-25-14-13-23(29)15-24(25)27(34)32(28)16-20-9-11-22(12-10-20)26(33)30-18(2)3/h4-15,18H,1,16-17H2,2-3H3,(H,30,33)
InChIKeyRRVDNXHKQXTOML-UHFFFAOYSA-N
MW504.06 g/mol
LogP6.17
Rot. Bonds8

About 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 46351307) has the molecular formula C28H26ClN3O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID46351307
Molecular FormulaC28H26ClN3O2S
Molecular Weight504.06 g/mol
Exact Mass503.14
IUPAC Name4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESC=Cc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2Cc2ccc(C(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C28H26ClN3O2S/c1-4-19-5-7-21(8-6-19)17-35-28-31-25-14-13-23(29)15-24(25)27(34)32(28)16-20-9-11-22(12-10-20)26(33)30-18(2)3/h4-15,18H,1,16-17H2,2-3H3,(H,30,33)
InChIKeyRRVDNXHKQXTOML-UHFFFAOYSA-N
XLogP6.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.06
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351291
4-[[6-chloro-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351304
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351136
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351110
3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 7355891
3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360970
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 46351307) is 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is C=Cc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2Cc2ccc(C(=O)NC(C)C)cc2)cc1.
What is the InChIKey of 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is RRVDNXHKQXTOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2S/c1-4-19-5-7-21(8-6-19)17-35-28-31-25-14-13-23(29)15-24(25)27(34)32(28)16-20-9-11-22(12-10-20)26(33)30-18(2)3/h4-15,18H,1,16-17H2,2-3H3,(H,30,33).
What are the key properties of 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 504.06 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46351307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).