2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate

C12H9Br2N2O3S- — CID 7174426

IUPAC2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate
SMILESCCn1c(SCC(=O)[O-])nc2c(Br)cc(Br)cc2c1=O
InChIInChI=1S/C12H10Br2N2O3S/c1-2-16-11(19)7-3-6(13)4-8(14)10(7)15-12(16)20-5-9(17)18/h3-4H,2,5H2,1H3,(H,17,18)/p-1
InChIKeyUALNVUDNLMYZJW-UHFFFAOYSA-M
MW421.09 g/mol
LogP1.78
Rot. Bonds4

About 2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate

2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate (PubChem CID 7174426) has the molecular formula C12H9Br2N2O3S- and a molecular weight of 421.09 g/mol. Its IUPAC name is 2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate
PubChem CID7174426
Molecular FormulaC12H9Br2N2O3S-
Molecular Weight421.09 g/mol
Exact Mass418.87
IUPAC Name2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate
SMILESCCn1c(SCC(=O)[O-])nc2c(Br)cc(Br)cc2c1=O
InChIInChI=1S/C12H10Br2N2O3S/c1-2-16-11(19)7-3-6(13)4-8(14)10(7)15-12(16)20-5-9(17)18/h3-4H,2,5H2,1H3,(H,17,18)/p-1
InChIKeyUALNVUDNLMYZJW-UHFFFAOYSA-M
XLogP1.78
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.09
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 121001925
2-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
CID 7174436
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butylacetamide
CID 18078900
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 18078897
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 18078904
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174443
2-(3-ethyl-6-iodo-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1214252
6,8-dibromo-3-(2-chloroethyl)-2-propan-2-ylquinazolin-4-one
CID 4984376
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 55468566
2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6943888
2-(3-ethyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174419
2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
CID 7174444

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The IUPAC name of 2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate (CID 7174426) is 2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate.
What is the SMILES notation for 2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The canonical SMILES for 2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate is CCn1c(SCC(=O)[O-])nc2c(Br)cc(Br)cc2c1=O.
What is the InChIKey of 2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The InChIKey is UALNVUDNLMYZJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10Br2N2O3S/c1-2-16-11(19)7-3-6(13)4-8(14)10(7)15-12(16)20-5-9(17)18/h3-4H,2,5H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate?
2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate has a molecular weight of 421.09 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetate is sourced from PubChem (CID 7174426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).