2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one

C13H11ClN4OS2 — CID 29386280

IUPAC2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCn1c(SCc2nnsc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C13H11ClN4OS2/c1-2-18-12(19)8-5-3-4-6-9(8)15-13(18)20-7-10-11(14)21-17-16-10/h3-6H,2,7H2,1H3
InChIKeyVFJADOHMJJXTAO-UHFFFAOYSA-N
MW338.85 g/mol
LogP3.21
Rot. Bonds4

About 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one

2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one (PubChem CID 29386280) has the molecular formula C13H11ClN4OS2 and a molecular weight of 338.85 g/mol. Its IUPAC name is 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one
PubChem CID29386280
Molecular FormulaC13H11ClN4OS2
Molecular Weight338.85 g/mol
Exact Mass338.01
IUPAC Name2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCn1c(SCc2nnsc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C13H11ClN4OS2/c1-2-18-12(19)8-5-3-4-6-9(8)15-13(18)20-7-10-11(14)21-17-16-10/h3-6H,2,7H2,1H3
InChIKeyVFJADOHMJJXTAO-UHFFFAOYSA-N
XLogP3.21
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.85
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
CID 33113620
6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 46624081
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
3-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46297490
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
3-ethyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 7907166
N-(2,6-dichlorophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7876168
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 31530367
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one?
The IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one (CID 29386280) is 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one is CCn1c(SCc2nnsc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one?
The InChIKey is VFJADOHMJJXTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS2/c1-2-18-12(19)8-5-3-4-6-9(8)15-13(18)20-7-10-11(14)21-17-16-10/h3-6H,2,7H2,1H3.
What are the key properties of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one?
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one has a molecular weight of 338.85 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 29386280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).