ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate

C14H12N2O4S — CID 20564189

IUPACethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C14H12N2O4S/c1-2-19-13(18)7-3-4-10-8(5-7)6-9-11(17)15-14(21)16-12(9)20-10/h3-5H,2,6H2,1H3,(H2,15,16,17,21)
InChIKeyDIVAHDPEGXLNIN-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.31
Rot. Bonds2

About ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate

ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate (PubChem CID 20564189) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
PubChem CID20564189
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Nameethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C14H12N2O4S/c1-2-19-13(18)7-3-4-10-8(5-7)6-9-11(17)15-14(21)16-12(9)20-10/h3-5H,2,6H2,1H3,(H2,15,16,17,21)
InChIKeyDIVAHDPEGXLNIN-UHFFFAOYSA-N
XLogP2.31
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
CID 20564274
N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 20564243
N-decyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 20564246
N-(2-hydroxyethyl)-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 23457452
bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate
CID 154145730
N-benzhydryl-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 23457364
ethyl 2-oxo-1H-quinoline-7-carboxylate
CID 15091487
ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate
CID 52911141
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
ethyl 4H-chromene-7-carboxylate
CID 69083368
ethyl 1,4-dihydroquinoline-6-carboxylate
CID 143532502
ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate
CID 118096619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate (CID 20564189) is ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2.
What is the InChIKey of ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is DIVAHDPEGXLNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-2-19-13(18)7-3-4-10-8(5-7)6-9-11(17)15-14(21)16-12(9)20-10/h3-5H,2,6H2,1H3,(H2,15,16,17,21).
What are the key properties of ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate?
ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 20564189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).