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

C16H11ClF3NO6S — CID 68834522

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)CC(F)(F)F)c2)c1Cl
InChIInChI=1S/C16H11ClF3NO6S/c17-11-12(27-6-10(23)24)14(15(25)26)28-13(11)7-2-1-3-8(4-7)21-9(22)5-16(18,19)20/h1-4H,5-6H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyVOGUNPMKAICRSG-UHFFFAOYSA-N
MW437.78 g/mol
LogP4.12
Rot. Bonds7

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

3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 68834522) has the molecular formula C16H11ClF3NO6S and a molecular weight of 437.78 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID68834522
Molecular FormulaC16H11ClF3NO6S
Molecular Weight437.78 g/mol
Exact Mass436.99
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)CC(F)(F)F)c2)c1Cl
InChIInChI=1S/C16H11ClF3NO6S/c17-11-12(27-6-10(23)24)14(15(25)26)28-13(11)7-2-1-3-8(4-7)21-9(22)5-16(18,19)20/h1-4H,5-6H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyVOGUNPMKAICRSG-UHFFFAOYSA-N
XLogP4.12
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.78
LogP ≤ 54.12
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-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid (CID 68834522) is 3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)CC(F)(F)F)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is VOGUNPMKAICRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO6S/c17-11-12(27-6-10(23)24)14(15(25)26)28-13(11)7-2-1-3-8(4-7)21-9(22)5-16(18,19)20/h1-4H,5-6H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 437.78 g/mol, XLogP of 4.12, 7 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-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68834522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).