2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

C16H12N4O2S2 — CID 136833613

IUPAC2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1nnc(-c2cccs2)o1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H12N4O2S2/c1-9(13-17-11-6-3-2-5-10(11)14(21)18-13)24-16-20-19-15(22-16)12-7-4-8-23-12/h2-9H,1H3,(H,17,18,21)/t9-/m0/s1
InChIKeyHROPXKDGJCIVMJ-VIFPVBQESA-N
MW356.43 g/mol
LogP3.89
Rot. Bonds4

About 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 136833613) has the molecular formula C16H12N4O2S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID136833613
Molecular FormulaC16H12N4O2S2
Molecular Weight356.43 g/mol
Exact Mass356.04
IUPAC Name2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1nnc(-c2cccs2)o1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H12N4O2S2/c1-9(13-17-11-6-3-2-5-10(11)14(21)18-13)24-16-20-19-15(22-16)12-7-4-8-23-12/h2-9H,1H3,(H,17,18,21)/t9-/m0/s1
InChIKeyHROPXKDGJCIVMJ-VIFPVBQESA-N
XLogP3.89
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136866496
2-[(1S)-1-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135690314
5-(furan-2-yl)-2-[1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55483477
2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135928335
2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135718718
2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136835931
2-[1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135706288
2-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135618641
2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 46544298
2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135765253
2-(2-methylphenyl)-5-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7715724
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 136833613) is 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is C[C@H](Sc1nnc(-c2cccs2)o1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is HROPXKDGJCIVMJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12N4O2S2/c1-9(13-17-11-6-3-2-5-10(11)14(21)18-13)24-16-20-19-15(22-16)12-7-4-8-23-12/h2-9H,1H3,(H,17,18,21)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 356.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136833613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).