2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

C22H14F3NO4S — CID 58295458

IUPAC2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C22H14F3NO4S/c1-11-8-12(22(23,24)25)6-7-13(11)14-10-31-18(19(14)21(28)29)9-16(27)20-26-15-4-2-3-5-17(15)30-20/h2-8,10H,9H2,1H3,(H,28,29)
InChIKeyKGKNNPXWCBIGJI-UHFFFAOYSA-N
MW445.42 g/mol
LogP6.01
Rot. Bonds5

About 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (PubChem CID 58295458) has the molecular formula C22H14F3NO4S and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
PubChem CID58295458
Molecular FormulaC22H14F3NO4S
Molecular Weight445.42 g/mol
Exact Mass445.06
IUPAC Name2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C22H14F3NO4S/c1-11-8-12(22(23,24)25)6-7-13(11)14-10-31-18(19(14)21(28)29)9-16(27)20-26-15-4-2-3-5-17(15)30-20/h2-8,10H,9H2,1H3,(H,28,29)
InChIKeyKGKNNPXWCBIGJI-UHFFFAOYSA-N
XLogP6.01
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (CID 58295458) is 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is Cc1cc(C(F)(F)F)ccc1-c1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)O.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The InChIKey is KGKNNPXWCBIGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO4S/c1-11-8-12(22(23,24)25)6-7-13(11)14-10-31-18(19(14)21(28)29)9-16(27)20-26-15-4-2-3-5-17(15)30-20/h2-8,10H,9H2,1H3,(H,28,29).
What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid has a molecular weight of 445.42 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).