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

C17H12ClFN2O2S2 — CID 16772958

IUPAC4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cccs2)nc(SCc2ccc(F)cc2Cl)c1C(=O)O
InChIInChI=1S/C17H12ClFN2O2S2/c1-9-14(17(22)23)16(21-15(20-9)13-3-2-6-24-13)25-8-10-4-5-11(19)7-12(10)18/h2-7H,8H2,1H3,(H,22,23)
InChIKeyKTRCRQRHBXGBBY-UHFFFAOYSA-N
MW394.88 g/mol
LogP5.30
Rot. Bonds5

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

4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid (PubChem CID 16772958) has the molecular formula C17H12ClFN2O2S2 and a molecular weight of 394.88 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
PubChem CID16772958
Molecular FormulaC17H12ClFN2O2S2
Molecular Weight394.88 g/mol
Exact Mass394.00
IUPAC Name4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cccs2)nc(SCc2ccc(F)cc2Cl)c1C(=O)O
InChIInChI=1S/C17H12ClFN2O2S2/c1-9-14(17(22)23)16(21-15(20-9)13-3-2-6-24-13)25-8-10-4-5-11(19)7-12(10)18/h2-7H,8H2,1H3,(H,22,23)
InChIKeyKTRCRQRHBXGBBY-UHFFFAOYSA-N
XLogP5.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid (CID 16772958) is 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid is Cc1nc(-c2cccs2)nc(SCc2ccc(F)cc2Cl)c1C(=O)O.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is KTRCRQRHBXGBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2S2/c1-9-14(17(22)23)16(21-15(20-9)13-3-2-6-24-13)25-8-10-4-5-11(19)7-12(10)18/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 394.88 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16772958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).