4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H13F3O4S — CID 54187753

IUPAC4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(=O)C1=C(C(=O)O)C(C(F)(F)F)Oc2ccc(Cc3cccs3)cc21
InChIInChI=1S/C18H13F3O4S/c1-9(22)14-12-8-10(7-11-3-2-6-26-11)4-5-13(12)25-16(18(19,20)21)15(14)17(23)24/h2-6,8,16H,7H2,1H3,(H,23,24)
InChIKeyPGHCOHUSVROUHV-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.09
Rot. Bonds4

About 4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 54187753) has the molecular formula C18H13F3O4S and a molecular weight of 382.36 g/mol. Its IUPAC name is 4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID54187753
Molecular FormulaC18H13F3O4S
Molecular Weight382.36 g/mol
Exact Mass382.05
IUPAC Name4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(=O)C1=C(C(=O)O)C(C(F)(F)F)Oc2ccc(Cc3cccs3)cc21
InChIInChI=1S/C18H13F3O4S/c1-9(22)14-12-8-10(7-11-3-2-6-26-11)4-5-13(12)25-16(18(19,20)21)15(14)17(23)24/h2-6,8,16H,7H2,1H3,(H,23,24)
InChIKeyPGHCOHUSVROUHV-UHFFFAOYSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 54187753) is 4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC(=O)C1=C(C(=O)O)C(C(F)(F)F)Oc2ccc(Cc3cccs3)cc21.
What is the InChIKey of 4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is PGHCOHUSVROUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O4S/c1-9(22)14-12-8-10(7-11-3-2-6-26-11)4-5-13(12)25-16(18(19,20)21)15(14)17(23)24/h2-6,8,16H,7H2,1H3,(H,23,24).
What are the key properties of 4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 382.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 54187753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).