6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

C18H14BrN3OS3 — CID 46675462

IUPAC6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2csc(-c3cccs3)n2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H14BrN3OS3/c1-2-22-17(23)13-8-11(19)5-6-14(13)21-18(22)26-10-12-9-25-16(20-12)15-4-3-7-24-15/h3-9H,2,10H2,1H3
InChIKeyLLJQHGWJRPNLBQ-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.66
Rot. Bonds5

About 6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 46675462) has the molecular formula C18H14BrN3OS3 and a molecular weight of 464.44 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID46675462
Molecular FormulaC18H14BrN3OS3
Molecular Weight464.44 g/mol
Exact Mass462.95
IUPAC Name6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2csc(-c3cccs3)n2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H14BrN3OS3/c1-2-22-17(23)13-8-11(19)5-6-14(13)21-18(22)26-10-12-9-25-16(20-12)15-4-3-7-24-15/h3-9H,2,10H2,1H3
InChIKeyLLJQHGWJRPNLBQ-UHFFFAOYSA-N
XLogP5.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 30425579
6-bromo-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 37143581
6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 24618729
6-bromo-3-ethyl-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55589888
3-ethyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 7907166
7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46805368
2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 153124526
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 55392094
6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 24649611
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
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-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 46675462) is 6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is CCn1c(SCc2csc(-c3cccs3)n2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is LLJQHGWJRPNLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3OS3/c1-2-22-17(23)13-8-11(19)5-6-14(13)21-18(22)26-10-12-9-25-16(20-12)15-4-3-7-24-15/h3-9H,2,10H2,1H3.
What are the key properties of 6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 464.44 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46675462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).