2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one

C26H23N3O2S — CID 3945450

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H23N3O2S/c1-17-13-18(2)15-20(14-17)29-25(31)21-8-4-5-9-22(21)27-26(29)32-16-24(30)28-12-11-19-7-3-6-10-23(19)28/h3-10,13-15H,11-12,16H2,1-2H3
InChIKeyJFFCDWHJFCRORZ-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.68
Rot. Bonds4

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one (PubChem CID 3945450) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
PubChem CID3945450
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H23N3O2S/c1-17-13-18(2)15-20(14-17)29-25(31)21-8-4-5-9-22(21)27-26(29)32-16-24(30)28-12-11-19-7-3-6-10-23(19)28/h3-10,13-15H,11-12,16H2,1-2H3
InChIKeyJFFCDWHJFCRORZ-UHFFFAOYSA-N
XLogP4.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2081724
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 2156060
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533100
1-(2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
CID 7855887
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 35476750
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 7853599
2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2632456
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2161219
3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 23987164
6-chloro-3-(2,4-difluorophenyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 41148502
methyl 2-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7853603

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one (CID 3945450) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one is Cc1cc(C)cc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one?
The InChIKey is JFFCDWHJFCRORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-17-13-18(2)15-20(14-17)29-25(31)21-8-4-5-9-22(21)27-26(29)32-16-24(30)28-12-11-19-7-3-6-10-23(19)28/h3-10,13-15H,11-12,16H2,1-2H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one has a molecular weight of 441.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 3945450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).