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

C27H27N3O2S — CID 46360976

IUPAC3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCc1cccc(CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C27H27N3O2S/c1-18(2)28-25(31)22-12-13-23-24(15-22)29-27(33-17-21-11-7-8-19(3)14-21)30(26(23)32)16-20-9-5-4-6-10-20/h4-15,18H,16-17H2,1-3H3,(H,28,31)
InChIKeyXCCUIIDIPSUULN-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.18
Rot. Bonds7

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

3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46360976) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID46360976
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCc1cccc(CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C27H27N3O2S/c1-18(2)28-25(31)22-12-13-23-24(15-22)29-27(33-17-21-11-7-8-19(3)14-21)30(26(23)32)16-20-9-5-4-6-10-20/h4-15,18H,16-17H2,1-3H3,(H,28,31)
InChIKeyXCCUIIDIPSUULN-UHFFFAOYSA-N
XLogP5.18
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
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
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351110
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46360997
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 46361028
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
1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774529

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46360976) is 3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is Cc1cccc(CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2Cc2ccccc2)c1.
What is the InChIKey of 3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is XCCUIIDIPSUULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-18(2)28-25(31)22-12-13-23-24(15-22)29-27(33-17-21-11-7-8-19(3)14-21)30(26(23)32)16-20-9-5-4-6-10-20/h4-15,18H,16-17H2,1-3H3,(H,28,31).
What are the key properties of 3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.18, 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-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46360976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).