3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

C26H24ClN3O2S — CID 46360969

IUPAC3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C26H24ClN3O2S/c1-17(2)28-24(31)20-11-12-22-23(14-20)29-26(33-16-19-9-6-10-21(27)13-19)30(25(22)32)15-18-7-4-3-5-8-18/h3-14,17H,15-16H2,1-2H3,(H,28,31)
InChIKeyWPFGAAHAIUPTSB-UHFFFAOYSA-N
MW478.02 g/mol
LogP5.53
Rot. Bonds7

About 3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46360969) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is 3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID46360969
Molecular FormulaC26H24ClN3O2S
Molecular Weight478.02 g/mol
Exact Mass477.13
IUPAC Name3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C26H24ClN3O2S/c1-17(2)28-24(31)20-11-12-22-23(14-20)29-26(33-16-19-9-6-10-21(27)13-19)30(25(22)32)15-18-7-4-3-5-8-18/h3-14,17H,15-16H2,1-2H3,(H,28,31)
InChIKeyWPFGAAHAIUPTSB-UHFFFAOYSA-N
XLogP5.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360970
3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284152
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46360997
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 46361028
4-[[6-chloro-2-[(4-ethenylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351307
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351136
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2087664

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46360969) is 3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3cccc(Cl)c3)nc2c1.
What is the InChIKey of 3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is WPFGAAHAIUPTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-17(2)28-24(31)20-11-12-22-23(14-20)29-26(33-16-19-9-6-10-21(27)13-19)30(25(22)32)15-18-7-4-3-5-8-18/h3-14,17H,15-16H2,1-2H3,(H,28,31).
What are the key properties of 3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 478.02 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46360969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).