3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide

C31H27N3O4S — CID 46284396

IUPAC3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1ccc(C(=O)CSc2nc3cc(C(=O)NCc4ccco4)ccc3c(=O)n2Cc2ccccc2)c(C)c1
InChIInChI=1S/C31H27N3O4S/c1-20-10-12-25(21(2)15-20)28(35)19-39-31-33-27-16-23(29(36)32-17-24-9-6-14-38-24)11-13-26(27)30(37)34(31)18-22-7-4-3-5-8-22/h3-16H,17-19H2,1-2H3,(H,32,36)
InChIKeyUBGQSIVLPHJPSL-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.56
Rot. Bonds9

About 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide

3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284396) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46284396
Molecular FormulaC31H27N3O4S
Molecular Weight537.64 g/mol
Exact Mass537.17
IUPAC Name3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1ccc(C(=O)CSc2nc3cc(C(=O)NCc4ccco4)ccc3c(=O)n2Cc2ccccc2)c(C)c1
InChIInChI=1S/C31H27N3O4S/c1-20-10-12-25(21(2)15-20)28(35)19-39-31-33-27-16-23(29(36)32-17-24-9-6-14-38-24)11-13-26(27)30(37)34(31)18-22-7-4-3-5-8-22/h3-16H,17-19H2,1-2H3,(H,32,36)
InChIKeyUBGQSIVLPHJPSL-UHFFFAOYSA-N
XLogP5.56
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide with MolForge

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Related Compounds

3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
CID 46284400
N,3-bis(furan-2-ylmethyl)-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazoline-7-carboxamide
CID 3244884
methyl 3-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 24521595
3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
CID 92864900
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 22589634
4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98360090
3-benzyl-N-[(2-methylphenyl)methyl]-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxamide
CID 53052459
2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide
CID 4149966
N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 22333578
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
CID 4790791
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 6616368
3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide (CID 46284396) is 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide is Cc1ccc(C(=O)CSc2nc3cc(C(=O)NCc4ccco4)ccc3c(=O)n2Cc2ccccc2)c(C)c1.
What is the InChIKey of 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is UBGQSIVLPHJPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-20-10-12-25(21(2)15-20)28(35)19-39-31-33-27-16-23(29(36)32-17-24-9-6-14-38-24)11-13-26(27)30(37)34(31)18-22-7-4-3-5-8-22/h3-16H,17-19H2,1-2H3,(H,32,36).
What are the key properties of 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide?
3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).