ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H15BrN2O4S — CID 54580900

IUPACethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1coc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H15BrN2O4S/c1-3-23-16(22)13-8(2)19-17(25)20-14(13)11-7-24-12-5-4-9(18)6-10(12)15(11)21/h4-7,14H,3H2,1-2H3,(H2,19,20,25)
InChIKeyWMEFWELWPGJMRA-UHFFFAOYSA-N
MW423.29 g/mol
LogP2.91
Rot. Bonds3

About ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 54580900) has the molecular formula C17H15BrN2O4S and a molecular weight of 423.29 g/mol. Its IUPAC name is ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID54580900
Molecular FormulaC17H15BrN2O4S
Molecular Weight423.29 g/mol
Exact Mass421.99
IUPAC Nameethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1coc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H15BrN2O4S/c1-3-23-16(22)13-8(2)19-17(25)20-14(13)11-7-24-12-5-4-9(18)6-10(12)15(11)21/h4-7,14H,3H2,1-2H3,(H2,19,20,25)
InChIKeyWMEFWELWPGJMRA-UHFFFAOYSA-N
XLogP2.91
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 54580900) is ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1coc2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WMEFWELWPGJMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4S/c1-3-23-16(22)13-8(2)19-17(25)20-14(13)11-7-24-12-5-4-9(18)6-10(12)15(11)21/h4-7,14H,3H2,1-2H3,(H2,19,20,25).
What are the key properties of ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 423.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 54580900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).