4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid

C17H13FN2O2S2 — CID 16773156

IUPAC4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cccs2)nc(SCc2cccc(F)c2)c1C(=O)O
InChIInChI=1S/C17H13FN2O2S2/c1-10-14(17(21)22)16(20-15(19-10)13-6-3-7-23-13)24-9-11-4-2-5-12(18)8-11/h2-8H,9H2,1H3,(H,21,22)
InChIKeyQCAPPSUOUXILQR-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.64
Rot. Bonds5

About 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid

4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid (PubChem CID 16773156) has the molecular formula C17H13FN2O2S2 and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
PubChem CID16773156
Molecular FormulaC17H13FN2O2S2
Molecular Weight360.44 g/mol
Exact Mass360.04
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cccs2)nc(SCc2cccc(F)c2)c1C(=O)O
InChIInChI=1S/C17H13FN2O2S2/c1-10-14(17(21)22)16(20-15(19-10)13-6-3-7-23-13)24-9-11-4-2-5-12(18)8-11/h2-8H,9H2,1H3,(H,21,22)
InChIKeyQCAPPSUOUXILQR-UHFFFAOYSA-N
XLogP4.64
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid (CID 16773156) is 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid is Cc1nc(-c2cccs2)nc(SCc2cccc(F)c2)c1C(=O)O.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is QCAPPSUOUXILQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S2/c1-10-14(17(21)22)16(20-15(19-10)13-6-3-7-23-13)24-9-11-4-2-5-12(18)8-11/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16773156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).