N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C31H26BrN3O2S — CID 3049804

IUPACN,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C31H26BrN3O2S/c1-22-10-8-9-15-28(22)35-30(37)26-18-25(32)16-17-27(26)33-31(35)38-21-29(36)34(19-23-11-4-2-5-12-23)20-24-13-6-3-7-14-24/h2-18H,19-21H2,1H3
InChIKeyPBVSLQKHPSPIMK-UHFFFAOYSA-N
MW584.54 g/mol
LogP6.78
Rot. Bonds8

About N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3049804) has the molecular formula C31H26BrN3O2S and a molecular weight of 584.54 g/mol. Its IUPAC name is N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3049804
Molecular FormulaC31H26BrN3O2S
Molecular Weight584.54 g/mol
Exact Mass583.09
IUPAC NameN,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C31H26BrN3O2S/c1-22-10-8-9-15-28(22)35-30(37)26-18-25(32)16-17-27(26)33-31(35)38-21-29(36)34(19-23-11-4-2-5-12-23)20-24-13-6-3-7-14-24/h2-18H,19-21H2,1H3
InChIKeyPBVSLQKHPSPIMK-UHFFFAOYSA-N
XLogP6.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
2-[2-(Azetidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2456205
N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135513990
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-phenyl-acetamide
CID 865153
2-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 989841
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-3-phenyl-4-quinazolinone
CID 1281095
2-[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3169097
6-Bromo-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-3-propylquinazolin-4-one
CID 18085142
N-(3-Benzyl-2-cinnamylthio-4-oxo-3,4-dihydroquinazolin-6-yl)-cinnamamide
CID 46886122
3-Benzyl-6-dicinnamylamino-2-methylthio-quinazolin-4(3H)-one
CID 46886147
2-Allylthio-3-benzyl-6-dicinnamylamino-quinazolin-4(3H)-one
CID 46886149

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3049804) is N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccccc1-n1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is PBVSLQKHPSPIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN3O2S/c1-22-10-8-9-15-28(22)35-30(37)26-18-25(32)16-17-27(26)33-31(35)38-21-29(36)34(19-23-11-4-2-5-12-23)20-24-13-6-3-7-14-24/h2-18H,19-21H2,1H3.
What are the key properties of N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 584.54 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[6-bromo-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3049804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).