6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one

C14H12BrClN4OS2 — CID 46624081

IUPAC6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2nnsc2Cl)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C14H12BrClN4OS2/c1-2-5-20-13(21)9-6-8(15)3-4-10(9)17-14(20)22-7-11-12(16)23-19-18-11/h3-4,6H,2,5,7H2,1H3
InChIKeyBVFCDMZBWZQPSO-UHFFFAOYSA-N
MW431.77 g/mol
LogP4.37
Rot. Bonds5

About 6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one

6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one (PubChem CID 46624081) has the molecular formula C14H12BrClN4OS2 and a molecular weight of 431.77 g/mol. Its IUPAC name is 6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
PubChem CID46624081
Molecular FormulaC14H12BrClN4OS2
Molecular Weight431.77 g/mol
Exact Mass429.93
IUPAC Name6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2nnsc2Cl)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C14H12BrClN4OS2/c1-2-5-20-13(21)9-6-8(15)3-4-10(9)17-14(20)22-7-11-12(16)23-19-18-11/h3-4,6H,2,5,7H2,1H3
InChIKeyBVFCDMZBWZQPSO-UHFFFAOYSA-N
XLogP4.37
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.77
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 38930447
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 29386280
3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 7896375
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 31649172
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932
6-bromo-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 39976926
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657
6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 55392094
6-bromo-3-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 30425579
6-bromo-3-propyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55578353
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 55525202
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 31720856

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one?
The IUPAC name of 6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one (CID 46624081) is 6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one is CCCn1c(SCc2nnsc2Cl)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one?
The InChIKey is BVFCDMZBWZQPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4OS2/c1-2-5-20-13(21)9-6-8(15)3-4-10(9)17-14(20)22-7-11-12(16)23-19-18-11/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one?
6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one has a molecular weight of 431.77 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one is sourced from PubChem (CID 46624081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).