5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid

C20H18ClFO2S — CID 23051713

IUPAC5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid
SMILESCC(C)C1SC(c2ccc(Cl)cc2)C(c2ccc(F)cc2)=C1C(=O)O
InChIInChI=1S/C20H18ClFO2S/c1-11(2)18-17(20(23)24)16(12-5-9-15(22)10-6-12)19(25-18)13-3-7-14(21)8-4-13/h3-11,18-19H,1-2H3,(H,23,24)
InChIKeyNRTPIQOGPVNMQW-UHFFFAOYSA-N
MW376.88 g/mol
LogP5.83
Rot. Bonds4

About 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid

5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid (PubChem CID 23051713) has the molecular formula C20H18ClFO2S and a molecular weight of 376.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid
PubChem CID23051713
Molecular FormulaC20H18ClFO2S
Molecular Weight376.88 g/mol
Exact Mass376.07
IUPAC Name5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid
SMILESCC(C)C1SC(c2ccc(Cl)cc2)C(c2ccc(F)cc2)=C1C(=O)O
InChIInChI=1S/C20H18ClFO2S/c1-11(2)18-17(20(23)24)16(12-5-9-15(22)10-6-12)19(25-18)13-3-7-14(21)8-4-13/h3-11,18-19H,1-2H3,(H,23,24)
InChIKeyNRTPIQOGPVNMQW-UHFFFAOYSA-N
XLogP5.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.88
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid (CID 23051713) is 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid is CC(C)C1SC(c2ccc(Cl)cc2)C(c2ccc(F)cc2)=C1C(=O)O.
What is the InChIKey of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid?
The InChIKey is NRTPIQOGPVNMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFO2S/c1-11(2)18-17(20(23)24)16(12-5-9-15(22)10-6-12)19(25-18)13-3-7-14(21)8-4-13/h3-11,18-19H,1-2H3,(H,23,24).
What are the key properties of 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid?
5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid has a molecular weight of 376.88 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylic acid is sourced from PubChem (CID 23051713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).