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

C21H14F5NO4S — CID 56643020

IUPAC3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C21H14F5NO4S/c22-13-2-1-3-14(23)17(13)19(28)27-15-10-16(32-18(15)20(29)30)11-4-6-12(7-5-11)31-9-8-21(24,25)26/h1-7,10H,8-9H2,(H,27,28)(H,29,30)
InChIKeyACMCDKCITFTBNP-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.97
Rot. Bonds7

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

3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 56643020) has the molecular formula C21H14F5NO4S and a molecular weight of 471.40 g/mol. Its IUPAC name is 3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID56643020
Molecular FormulaC21H14F5NO4S
Molecular Weight471.40 g/mol
Exact Mass471.06
IUPAC Name3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C21H14F5NO4S/c22-13-2-1-3-14(23)17(13)19(28)27-15-10-16(32-18(15)20(29)30)11-4-6-12(7-5-11)31-9-8-21(24,25)26/h1-7,10H,8-9H2,(H,27,28)(H,29,30)
InChIKeyACMCDKCITFTBNP-UHFFFAOYSA-N
XLogP5.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid (CID 56643020) is 3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(OCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is ACMCDKCITFTBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5NO4S/c22-13-2-1-3-14(23)17(13)19(28)27-15-10-16(32-18(15)20(29)30)11-4-6-12(7-5-11)31-9-8-21(24,25)26/h1-7,10H,8-9H2,(H,27,28)(H,29,30).
What are the key properties of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid?
3-[(2,6-difluorobenzoyl)amino]-5-[4-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 471.40 g/mol, XLogP of 5.97, 7 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-(3,3,3-trifluoropropoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56643020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).