methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate

C12H11BrN2O3S — CID 170981660

IUPACmethyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCCn1c(=O)[nH]c2cc(C(=O)OC)cc(Br)c2c1=S
InChIInChI=1S/C12H11BrN2O3S/c1-3-15-10(19)9-7(13)4-6(11(16)18-2)5-8(9)14-12(15)17/h4-5H,3H2,1-2H3,(H,14,17)
InChIKeyXJHVWJPTSHIIBO-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.63
Rot. Bonds2

About methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 170981660) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID170981660
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Namemethyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCCn1c(=O)[nH]c2cc(C(=O)OC)cc(Br)c2c1=S
InChIInChI=1S/C12H11BrN2O3S/c1-3-15-10(19)9-7(13)4-6(11(16)18-2)5-8(9)14-12(15)17/h4-5H,3H2,1-2H3,(H,14,17)
InChIKeyXJHVWJPTSHIIBO-UHFFFAOYSA-N
XLogP2.63
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate
CID 170981602
methyl 5-bromo-4-chloro-2-oxo-1H-quinoline-7-carboxylate
CID 141490943
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
methyl 3-ethyl-2,4-dioxo-1H-pyrido[3,2-d]pyrimidine-7-carboxylate
CID 168900268
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
3-bromo-4-methoxy-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]benzamide
CID 110610885
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
methyl 6-bromo-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 131608298
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 51937874
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 55994336
methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate
CID 166039175

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate (CID 170981660) is methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate is CCn1c(=O)[nH]c2cc(C(=O)OC)cc(Br)c2c1=S.
What is the InChIKey of methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is XJHVWJPTSHIIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-3-15-10(19)9-7(13)4-6(11(16)18-2)5-8(9)14-12(15)17/h4-5H,3H2,1-2H3,(H,14,17).
What are the key properties of methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 343.20 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 170981660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).