2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

C22H22N2O3S — CID 7954355

IUPAC2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCO)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H22N2O3S/c25-12-4-11-24-21(27)18-7-1-2-8-19(18)23-22(24)28-14-20(26)17-10-9-15-5-3-6-16(15)13-17/h1-2,7-10,13,25H,3-6,11-12,14H2
InChIKeyWOLRNWLLMVLSBB-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.24
Rot. Bonds7

About 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 7954355) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID7954355
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCO)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H22N2O3S/c25-12-4-11-24-21(27)18-7-1-2-8-19(18)23-22(24)28-14-20(26)17-10-9-15-5-3-6-16(15)13-17/h1-2,7-10,13,25H,3-6,11-12,14H2
InChIKeyWOLRNWLLMVLSBB-UHFFFAOYSA-N
XLogP3.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one with MolForge

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Related Compounds

2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 7173181
3-(3-hydroxypropyl)-2-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanylquinazolin-4-one
CID 24523632
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510467
1-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 16505786
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
N-cycloheptyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4822867
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
3-ethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 29390402
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 18195313
N-carbamoyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954371

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (CID 7954355) is 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1CCCO)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is WOLRNWLLMVLSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c25-12-4-11-24-21(27)18-7-1-2-8-19(18)23-22(24)28-14-20(26)17-10-9-15-5-3-6-16(15)13-17/h1-2,7-10,13,25H,3-6,11-12,14H2.
What are the key properties of 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 394.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 7954355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).