3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one

C21H20N4O3S2 — CID 27716321

IUPAC3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C21H20N4O3S2/c1-13(18-23-24-19(28-18)17-9-5-11-29-17)30-21-22-16-8-3-2-7-15(16)20(26)25(21)12-14-6-4-10-27-14/h2-3,5,7-9,11,13-14H,4,6,10,12H2,1H3/t13-,14-/m0/s1
InChIKeyJQKUPMACKQVBCS-KBPBESRZSA-N
MW440.55 g/mol
LogP4.54
Rot. Bonds6

About 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one

3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 27716321) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID27716321
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C21H20N4O3S2/c1-13(18-23-24-19(28-18)17-9-5-11-29-17)30-21-22-16-8-3-2-7-15(16)20(26)25(21)12-14-6-4-10-27-14/h2-3,5,7-9,11,13-14H,4,6,10,12H2,1H3/t13-,14-/m0/s1
InChIKeyJQKUPMACKQVBCS-KBPBESRZSA-N
XLogP4.54
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515522
2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4825080
3-(oxolan-2-ylmethyl)-2-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46435151
(2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 8550901
(2R)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 51491195
(2S)-N-benzyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7869068
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869090
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869088
N-cyclohexyl-N-methyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515514
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869005
2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9437461

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one (CID 27716321) is 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one is C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1nnc(-c2cccs2)o1.
What is the InChIKey of 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is JQKUPMACKQVBCS-KBPBESRZSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-13(18-23-24-19(28-18)17-9-5-11-29-17)30-21-22-16-8-3-2-7-15(16)20(26)25(21)12-14-6-4-10-27-14/h2-3,5,7-9,11,13-14H,4,6,10,12H2,1H3/t13-,14-/m0/s1.
What are the key properties of 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one?
3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 440.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 27716321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).