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

C24H27N3O3S — CID 2489391

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCC(C)OCCCn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C24H27N3O3S/c1-17(2)30-15-7-13-27-23(29)19-9-4-5-10-20(19)25-24(27)31-16-22(28)26-14-12-18-8-3-6-11-21(18)26/h3-6,8-11,17H,7,12-16H2,1-2H3
InChIKeyGCIATVOSFHBLHE-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.89
Rot. Bonds8

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

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one (PubChem CID 2489391) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
PubChem CID2489391
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCC(C)OCCCn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C24H27N3O3S/c1-17(2)30-15-7-13-27-23(29)19-9-4-5-10-20(19)25-24(27)31-16-22(28)26-14-12-18-8-3-6-11-21(18)26/h3-6,8-11,17H,7,12-16H2,1-2H3
InChIKeyGCIATVOSFHBLHE-UHFFFAOYSA-N
XLogP3.89
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one with MolForge

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Related Compounds

Ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2959700
3-(2,2-Dimethyloxan-4-yl)-2-methylsulfanylquinazolin-4-one
CID 3143123
4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
Ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 791485
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
Ethyl 2-[3-(2-methylpropyl)-4-oxo-3-hydroquinazolin-2-ylthio]acetate
CID 856662
2-[2-(Azetidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2456205
3-Methyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2635428
3-(2-Methoxy-ethyl)-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-3H-quinazolin-4-one
CID 3149114
3-Butyl-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-3H-quinazolin-4-one
CID 3181413
3-(3-Methoxy-propyl)-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-3H-quinazolin-4-one
CID 3181429
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4543216

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one (CID 2489391) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one is CC(C)OCCCn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The InChIKey is GCIATVOSFHBLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17(2)30-15-7-13-27-23(29)19-9-4-5-10-20(19)25-24(27)31-16-22(28)26-14-12-18-8-3-6-11-21(18)26/h3-6,8-11,17H,7,12-16H2,1-2H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one has a molecular weight of 437.57 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one is sourced from PubChem (CID 2489391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).