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

C29H22ClN3O4S — CID 46284400

IUPAC3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C29H22ClN3O4S/c30-22-9-4-8-20(14-22)26(34)18-38-29-32-25-15-21(27(35)31-16-23-10-5-13-37-23)11-12-24(25)28(36)33(29)17-19-6-2-1-3-7-19/h1-15H,16-18H2,(H,31,35)
InChIKeyDFQIFLPTLIOVAG-UHFFFAOYSA-N
MW544.03 g/mol
LogP5.60
Rot. Bonds9

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

3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284400) has the molecular formula C29H22ClN3O4S and a molecular weight of 544.03 g/mol. Its IUPAC name is 3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46284400
Molecular FormulaC29H22ClN3O4S
Molecular Weight544.03 g/mol
Exact Mass543.10
IUPAC Name3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C29H22ClN3O4S/c30-22-9-4-8-20(14-22)26(34)18-38-29-32-25-15-21(27(35)31-16-23-10-5-13-37-23)11-12-24(25)28(36)33(29)17-19-6-2-1-3-7-19/h1-15H,16-18H2,(H,31,35)
InChIKeyDFQIFLPTLIOVAG-UHFFFAOYSA-N
XLogP5.60
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-benzyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
CID 46284396
N,3-bis(furan-2-ylmethyl)-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazoline-7-carboxamide
CID 3244884
N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 22333578
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
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98360090
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 6616368
methyl 3-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 24521595
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2108704
3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284152
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-(2-phenylethyl)-N-propylquinazoline-7-carboxamide
CID 46284183

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide (CID 46284400) is 3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide is O=C(CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1Cc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is DFQIFLPTLIOVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O4S/c30-22-9-4-8-20(14-22)26(34)18-38-29-32-25-15-21(27(35)31-16-23-10-5-13-37-23)11-12-24(25)28(36)33(29)17-19-6-2-1-3-7-19/h1-15H,16-18H2,(H,31,35).
What are the key properties of 3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide?
3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 544.03 g/mol, XLogP of 5.60, 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-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).