3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

C28H29N3O3S — CID 46360997

IUPAC3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCOc1cccc(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C28H29N3O3S/c1-19(2)16-29-26(32)22-12-13-24-25(15-22)30-28(35-18-21-10-7-11-23(14-21)34-3)31(27(24)33)17-20-8-5-4-6-9-20/h4-15,19H,16-18H2,1-3H3,(H,29,32)
InChIKeyGRORBRMKJJKHIX-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.13
Rot. Bonds9

About 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46360997) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46360997
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCOc1cccc(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C28H29N3O3S/c1-19(2)16-29-26(32)22-12-13-24-25(15-22)30-28(35-18-21-10-7-11-23(14-21)34-3)31(27(24)33)17-20-8-5-4-6-9-20/h4-15,19H,16-18H2,1-3H3,(H,29,32)
InChIKeyGRORBRMKJJKHIX-UHFFFAOYSA-N
XLogP5.13
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362158
3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
3-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360954
4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351085
3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360970
3-benzyl-2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360952
N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351176
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (CID 46360997) is 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is COc1cccc(CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2Cc2ccccc2)c1.
What is the InChIKey of 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is GRORBRMKJJKHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19(2)16-29-26(32)22-12-13-24-25(15-22)30-28(35-18-21-10-7-11-23(14-21)34-3)31(27(24)33)17-20-8-5-4-6-9-20/h4-15,19H,16-18H2,1-3H3,(H,29,32).
What are the key properties of 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46360997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).