3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one

C21H20N4O3S — CID 135784472

IUPAC3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1CCCO)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20N4O3S/c1-13(18-22-16-9-4-2-7-14(16)19(27)24-18)29-21-23-17-10-5-3-8-15(17)20(28)25(21)11-6-12-26/h2-5,7-10,13,26H,6,11-12H2,1H3,(H,22,24,27)/t13-/m0/s1
InChIKeyQAPLSSSNDOQOEZ-ZDUSSCGKSA-N
MW408.48 g/mol
LogP2.87
Rot. Bonds6

About 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one

3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 135784472) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID135784472
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1CCCO)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20N4O3S/c1-13(18-22-16-9-4-2-7-14(16)19(27)24-18)29-21-23-17-10-5-3-8-15(17)20(28)25(21)11-6-12-26/h2-5,7-10,13,26H,6,11-12H2,1H3,(H,22,24,27)/t13-/m0/s1
InChIKeyQAPLSSSNDOQOEZ-ZDUSSCGKSA-N
XLogP2.87
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N,3-trimethylbutanamide
CID 48730377
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098
2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135767559
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 18199325
(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577379
2-[(1R)-1-(1-propylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135881923
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one (CID 135784472) is 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one is C[C@H](Sc1nc2ccccc2c(=O)n1CCCO)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is QAPLSSSNDOQOEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13(18-22-16-9-4-2-7-14(16)19(27)24-18)29-21-23-17-10-5-3-8-15(17)20(28)25(21)11-6-12-26/h2-5,7-10,13,26H,6,11-12H2,1H3,(H,22,24,27)/t13-/m0/s1.
What are the key properties of 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one?
3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 408.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 135784472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).