ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

C16H16FN3O3S2 — CID 11837336

IUPACethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3S2/c1-3-23-15(22)12-8-18-16(24-2)20-14(12)25-9-13(21)19-11-6-4-10(17)5-7-11/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyKBWKJIBMEDCKIG-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.25
Rot. Bonds7

About ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 11837336) has the molecular formula C16H16FN3O3S2 and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID11837336
Molecular FormulaC16H16FN3O3S2
Molecular Weight381.45 g/mol
Exact Mass381.06
IUPAC Nameethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3S2/c1-3-23-15(22)12-8-18-16(24-2)20-14(12)25-9-13(21)19-11-6-4-10(17)5-7-11/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyKBWKJIBMEDCKIG-UHFFFAOYSA-N
XLogP3.25
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 11837336) is ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is KBWKJIBMEDCKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S2/c1-3-23-15(22)12-8-18-16(24-2)20-14(12)25-9-13(21)19-11-6-4-10(17)5-7-11/h4-8H,3,9H2,1-2H3,(H,19,21).
What are the key properties of ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 11837336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).