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

C23H20N2O4S — CID 54584840

IUPACethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C23H20N2O4S/c1-3-28-22(27)18-19(14-7-5-4-6-8-14)24-23(30)25-20(18)16-12-29-17-10-9-13(2)11-15(17)21(16)26/h4-12,20H,3H2,1-2H3,(H2,24,25,30)
InChIKeyQYGAYQFDCLAEPE-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.59
Rot. Bonds4

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

ethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 54584840) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID54584840
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Nameethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C23H20N2O4S/c1-3-28-22(27)18-19(14-7-5-4-6-8-14)24-23(30)25-20(18)16-12-29-17-10-9-13(2)11-15(17)21(16)26/h4-12,20H,3H2,1-2H3,(H2,24,25,30)
InChIKeyQYGAYQFDCLAEPE-UHFFFAOYSA-N
XLogP3.59
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.59
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-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 54584840) is ethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1coc2ccc(C)cc2c1=O.
What is the InChIKey of ethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QYGAYQFDCLAEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-3-28-22(27)18-19(14-7-5-4-6-8-14)24-23(30)25-20(18)16-12-29-17-10-9-13(2)11-15(17)21(16)26/h4-12,20H,3H2,1-2H3,(H2,24,25,30).
What are the key properties of ethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-methyl-4-oxochromen-3-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 54584840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).