ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate

C15H13FN2O3S — CID 71224238

IUPACethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1C(=O)c1cccc(F)c1
InChIInChI=1S/C15H13FN2O3S/c1-3-21-14(20)11-8-17-15(22-2)18-12(11)13(19)9-5-4-6-10(16)7-9/h4-8H,3H2,1-2H3
InChIKeyAZTIDGVXOCLVFL-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.75
Rot. Bonds5

About ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 71224238) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID71224238
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Nameethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1C(=O)c1cccc(F)c1
InChIInChI=1S/C15H13FN2O3S/c1-3-21-14(20)11-8-17-15(22-2)18-12(11)13(19)9-5-4-6-10(16)7-9/h4-8H,3H2,1-2H3
InChIKeyAZTIDGVXOCLVFL-UHFFFAOYSA-N
XLogP2.75
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171524428
ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate
CID 71224266
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone
CID 11974833
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 2-amino-4-(3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519314
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
CID 102973187
ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472492
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925
ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
CID 4561647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate (CID 71224238) is ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1C(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is AZTIDGVXOCLVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c1-3-21-14(20)11-8-17-15(22-2)18-12(11)13(19)9-5-4-6-10(16)7-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 71224238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).