6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one

C17H15BrClN3OS — CID 38930447

IUPAC6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2ccc(Cl)nc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H15BrClN3OS/c1-2-7-22-16(23)13-8-12(18)4-5-14(13)21-17(22)24-10-11-3-6-15(19)20-9-11/h3-6,8-9H,2,7,10H2,1H3
InChIKeyGMOYYWWNBZUFBM-UHFFFAOYSA-N
MW424.75 g/mol
LogP4.91
Rot. Bonds5

About 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one

6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one (PubChem CID 38930447) has the molecular formula C17H15BrClN3OS and a molecular weight of 424.75 g/mol. Its IUPAC name is 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one
PubChem CID38930447
Molecular FormulaC17H15BrClN3OS
Molecular Weight424.75 g/mol
Exact Mass422.98
IUPAC Name6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2ccc(Cl)nc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H15BrClN3OS/c1-2-7-22-16(23)13-8-12(18)4-5-14(13)21-17(22)24-10-11-3-6-15(19)20-9-11/h3-6,8-9H,2,7,10H2,1H3
InChIKeyGMOYYWWNBZUFBM-UHFFFAOYSA-N
XLogP4.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.75
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 55525202
6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 46624081
3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 7896375
6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 25337180
3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 31056588
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 31048499
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 31649172
6-bromo-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 39976926
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
CID 30215783
6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 60585759

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one?
The IUPAC name of 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one (CID 38930447) is 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one is CCCn1c(SCc2ccc(Cl)nc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one?
The InChIKey is GMOYYWWNBZUFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3OS/c1-2-7-22-16(23)13-8-12(18)4-5-14(13)21-17(22)24-10-11-3-6-15(19)20-9-11/h3-6,8-9H,2,7,10H2,1H3.
What are the key properties of 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one?
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one has a molecular weight of 424.75 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one is sourced from PubChem (CID 38930447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).