(2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate

C15H5F5N2O2S — CID 165350801

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cnc(-c2cccs2)nc1
InChIInChI=1S/C15H5F5N2O2S/c16-8-9(17)11(19)13(12(20)10(8)18)24-15(23)6-4-21-14(22-5-6)7-2-1-3-25-7/h1-5H
InChIKeyPWYMECVBJSZNFT-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.12
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate

(2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate (PubChem CID 165350801) has the molecular formula C15H5F5N2O2S and a molecular weight of 372.27 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate
PubChem CID165350801
Molecular FormulaC15H5F5N2O2S
Molecular Weight372.27 g/mol
Exact Mass372.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cnc(-c2cccs2)nc1
InChIInChI=1S/C15H5F5N2O2S/c16-8-9(17)11(19)13(12(20)10(8)18)24-15(23)6-4-21-14(22-5-6)7-2-1-3-25-7/h1-5H
InChIKeyPWYMECVBJSZNFT-UHFFFAOYSA-N
XLogP4.12
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-2-thiophen-2-ylpyrimidin-5-yl)ethanone
CID 15314346
N,N-bis(1,3-oxazol-4-ylmethyl)-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 119069644
N-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]ethanamine
CID 62757497
6-thiophen-2-ylpyridine-3-carboxylic acid
CID 15411144
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255
5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 91137849
N-methyl-N-[(5-phenylpyrazolidin-3-yl)methyl]-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 133267878
(5-methyl-2-thiophen-2-yl-1,3-thiazol-4-yl) benzoate
CID 1474014
6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 116862441
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
2-[2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]thiophene
CID 71406143
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate (CID 165350801) is (2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cnc(-c2cccs2)nc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate?
The InChIKey is PWYMECVBJSZNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F5N2O2S/c16-8-9(17)11(19)13(12(20)10(8)18)24-15(23)6-4-21-14(22-5-6)7-2-1-3-25-7/h1-5H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate has a molecular weight of 372.27 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-thiophen-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 165350801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).