ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C15H16N2O3S — CID 134914813

IUPACethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(OCC)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C15H16N2O3S/c1-3-19-13-11(15(18)20-4-2)14(21)17-12(16-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17,21)
InChIKeyRFTHNWWCXMSAIP-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.38
Rot. Bonds5

About ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate

ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 134914813) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID134914813
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(OCC)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C15H16N2O3S/c1-3-19-13-11(15(18)20-4-2)14(21)17-12(16-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17,21)
InChIKeyRFTHNWWCXMSAIP-UHFFFAOYSA-N
XLogP3.38
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
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 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 134914813) is ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(OCC)[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is RFTHNWWCXMSAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-19-13-11(15(18)20-4-2)14(21)17-12(16-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17,21).
What are the key properties of ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethoxy-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 134914813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).