4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid

C24H20F3NO4S2 — CID 70662952

IUPAC4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)n2c(Cc3csc(C(=O)O)c3)cc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C24H20F3NO4S2/c1-14(2)16-3-6-20(7-4-16)34(31,32)28-19(9-15-10-22(23(29)30)33-13-15)12-17-11-18(24(25,26)27)5-8-21(17)28/h3-8,10-14H,9H2,1-2H3,(H,29,30)
InChIKeyOEUJREXTZMPFGO-UHFFFAOYSA-N
MW507.56 g/mol
LogP6.37
Rot. Bonds6

About 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid

4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 70662952) has the molecular formula C24H20F3NO4S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid
PubChem CID70662952
Molecular FormulaC24H20F3NO4S2
Molecular Weight507.56 g/mol
Exact Mass507.08
IUPAC Name4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)n2c(Cc3csc(C(=O)O)c3)cc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C24H20F3NO4S2/c1-14(2)16-3-6-20(7-4-16)34(31,32)28-19(9-15-10-22(23(29)30)33-13-15)12-17-11-18(24(25,26)27)5-8-21(17)28/h3-8,10-14H,9H2,1-2H3,(H,29,30)
InChIKeyOEUJREXTZMPFGO-UHFFFAOYSA-N
XLogP6.37
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid (CID 70662952) is 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid is CC(C)c1ccc(S(=O)(=O)n2c(Cc3csc(C(=O)O)c3)cc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is OEUJREXTZMPFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4S2/c1-14(2)16-3-6-20(7-4-16)34(31,32)28-19(9-15-10-22(23(29)30)33-13-15)12-17-11-18(24(25,26)27)5-8-21(17)28/h3-8,10-14H,9H2,1-2H3,(H,29,30).
What are the key properties of 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid?
4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 507.56 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70662952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).