4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide

C26H24ClN3O2S — CID 46351042

IUPAC4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cn2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H24ClN3O2S/c1-2-14-28-24(31)20-12-10-18(11-13-20)16-30-25(32)22-8-3-4-9-23(22)29-26(30)33-17-19-6-5-7-21(27)15-19/h3-13,15H,2,14,16-17H2,1H3,(H,28,31)
InChIKeyAJSOJMXCTOORGN-UHFFFAOYSA-N
MW478.02 g/mol
LogP5.53
Rot. Bonds8

About 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide

4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide (PubChem CID 46351042) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
PubChem CID46351042
Molecular FormulaC26H24ClN3O2S
Molecular Weight478.02 g/mol
Exact Mass477.13
IUPAC Name4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cn2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H24ClN3O2S/c1-2-14-28-24(31)20-12-10-18(11-13-20)16-30-25(32)22-8-3-4-9-23(22)29-26(30)33-17-19-6-5-7-21(27)15-19/h3-13,15H,2,14,16-17H2,1H3,(H,28,31)
InChIKeyAJSOJMXCTOORGN-UHFFFAOYSA-N
XLogP5.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide with MolForge

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Related Compounds

4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351073
4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351085
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351087
4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46351229
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46351230
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
CID 22589675
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137
3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 5169031
N'-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-chlorobenzohydrazide
CID 3308444

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
The IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide (CID 46351042) is 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
The canonical SMILES for 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide is CCCNC(=O)c1ccc(Cn2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
The InChIKey is AJSOJMXCTOORGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-2-14-28-24(31)20-12-10-18(11-13-20)16-30-25(32)22-8-3-4-9-23(22)29-26(30)33-17-19-6-5-7-21(27)15-19/h3-13,15H,2,14,16-17H2,1H3,(H,28,31).
What are the key properties of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide has a molecular weight of 478.02 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 46351042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).