3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

C19H10F5NO4S — CID 53495055

IUPAC3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C19H10F5NO4S/c20-11-2-1-3-12(21)15(11)17(26)25-13-8-14(30-16(13)18(27)28)9-4-6-10(7-5-9)29-19(22,23)24/h1-8H,(H,25,26)(H,27,28)
InChIKeyJZBNRECDWJRFGZ-UHFFFAOYSA-N
MW443.35 g/mol
LogP5.54
Rot. Bonds5

About 3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 53495055) has the molecular formula C19H10F5NO4S and a molecular weight of 443.35 g/mol. Its IUPAC name is 3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID53495055
Molecular FormulaC19H10F5NO4S
Molecular Weight443.35 g/mol
Exact Mass443.03
IUPAC Name3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C19H10F5NO4S/c20-11-2-1-3-12(21)15(11)17(26)25-13-8-14(30-16(13)18(27)28)9-4-6-10(7-5-9)29-19(22,23)24/h1-8H,(H,25,26)(H,27,28)
InChIKeyJZBNRECDWJRFGZ-UHFFFAOYSA-N
XLogP5.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-difluorobenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 23602083
3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 53470422
3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 20775718
3-[(2,6-difluorobenzoyl)amino]-5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid
CID 53470439
3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 53495057
3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 57423656
3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 57423655
3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 10226303
5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 2757211
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084763
2-fluoro-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228236

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid (CID 53495055) is 3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(OC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is JZBNRECDWJRFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5NO4S/c20-11-2-1-3-12(21)15(11)17(26)25-13-8-14(30-16(13)18(27)28)9-4-6-10(7-5-9)29-19(22,23)24/h1-8H,(H,25,26)(H,27,28).
What are the key properties of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 443.35 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 53495055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).