3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid

C17H13ClF3NO6S — CID 68834643

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)CCC(F)(F)F)c2)c1Cl
InChIInChI=1S/C17H13ClF3NO6S/c18-12-13(28-7-11(24)25)15(16(26)27)29-14(12)8-2-1-3-9(6-8)22-10(23)4-5-17(19,20)21/h1-3,6H,4-5,7H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyIPYQVBGAJHQAJP-UHFFFAOYSA-N
MW451.81 g/mol
LogP4.51
Rot. Bonds8

About 3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 68834643) has the molecular formula C17H13ClF3NO6S and a molecular weight of 451.81 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID68834643
Molecular FormulaC17H13ClF3NO6S
Molecular Weight451.81 g/mol
Exact Mass451.01
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)CCC(F)(F)F)c2)c1Cl
InChIInChI=1S/C17H13ClF3NO6S/c18-12-13(28-7-11(24)25)15(16(26)27)29-14(12)8-2-1-3-9(6-8)22-10(23)4-5-17(19,20)21/h1-3,6H,4-5,7H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyIPYQVBGAJHQAJP-UHFFFAOYSA-N
XLogP4.51
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.81
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid (CID 68834643) is 3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)CCC(F)(F)F)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is IPYQVBGAJHQAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO6S/c18-12-13(28-7-11(24)25)15(16(26)27)29-14(12)8-2-1-3-9(6-8)22-10(23)4-5-17(19,20)21/h1-3,6H,4-5,7H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 451.81 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68834643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).