3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid

C21H15ClF3NO6S — CID 68832962

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3cccc(OC(F)(F)F)c3)c2)c1Cl
InChIInChI=1S/C21H15ClF3NO6S/c22-16-17(31-10-15(27)28)19(20(29)30)33-18(16)12-4-2-5-13(8-12)26-9-11-3-1-6-14(7-11)32-21(23,24)25/h1-8,26H,9-10H2,(H,27,28)(H,29,30)
InChIKeyTULYLPOTSIUOPZ-UHFFFAOYSA-N
MW501.87 g/mol
LogP5.74
Rot. Bonds9

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

3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68832962) has the molecular formula C21H15ClF3NO6S and a molecular weight of 501.87 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid
PubChem CID68832962
Molecular FormulaC21H15ClF3NO6S
Molecular Weight501.87 g/mol
Exact Mass501.03
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3cccc(OC(F)(F)F)c3)c2)c1Cl
InChIInChI=1S/C21H15ClF3NO6S/c22-16-17(31-10-15(27)28)19(20(29)30)33-18(16)12-4-2-5-13(8-12)26-9-11-3-1-6-14(7-11)32-21(23,24)25/h1-8,26H,9-10H2,(H,27,28)(H,29,30)
InChIKeyTULYLPOTSIUOPZ-UHFFFAOYSA-N
XLogP5.74
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.87
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid (CID 68832962) is 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3cccc(OC(F)(F)F)c3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is TULYLPOTSIUOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO6S/c22-16-17(31-10-15(27)28)19(20(29)30)33-18(16)12-4-2-5-13(8-12)26-9-11-3-1-6-14(7-11)32-21(23,24)25/h1-8,26H,9-10H2,(H,27,28)(H,29,30).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 501.87 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).