methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate

C12H11BrN2O3S — CID 170981602

IUPACmethyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCCn1c(=O)[nH]c2cc(C(=O)OC)c(Br)cc2c1=S
InChIInChI=1S/C12H11BrN2O3S/c1-3-15-10(19)7-4-8(13)6(11(16)18-2)5-9(7)14-12(15)17/h4-5H,3H2,1-2H3,(H,14,17)
InChIKeyZGQVFJQKVXUBME-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.63
Rot. Bonds2

About methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 170981602) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID170981602
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Namemethyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCCn1c(=O)[nH]c2cc(C(=O)OC)c(Br)cc2c1=S
InChIInChI=1S/C12H11BrN2O3S/c1-3-15-10(19)7-4-8(13)6(11(16)18-2)5-9(7)14-12(15)17/h4-5H,3H2,1-2H3,(H,14,17)
InChIKeyZGQVFJQKVXUBME-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'}

Analyze methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 5-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate
CID 170981660
methyl 6-bromo-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 131608298
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
methyl 4-(benzylamino)-6-bromo-2-oxo-1H-quinoline-7-carboxylate
CID 121334124
methyl 3-ethyl-2,4-dioxo-1H-pyrido[3,2-d]pyrimidine-7-carboxylate
CID 168900268
methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 46318405
methyl 5-bromo-6-(methoxymethyl)-1H-indole-3-carboxylate
CID 67695947
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate
CID 156537382
1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid
CID 139906989
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate
CID 166306016

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate (CID 170981602) is methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate is CCn1c(=O)[nH]c2cc(C(=O)OC)c(Br)cc2c1=S.
What is the InChIKey of methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is ZGQVFJQKVXUBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-3-15-10(19)7-4-8(13)6(11(16)18-2)5-9(7)14-12(15)17/h4-5H,3H2,1-2H3,(H,14,17).
What are the key properties of methyl 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 6-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 6-bromo-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 170981602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).