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

C20H14ClF2NO5S — CID 68833739

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(CNc3ccc(F)c(F)c3)c2)c1Cl
InChIInChI=1S/C20H14ClF2NO5S/c21-16-17(29-9-15(25)26)19(20(27)28)30-18(16)11-3-1-2-10(6-11)8-24-12-4-5-13(22)14(23)7-12/h1-7,24H,8-9H2,(H,25,26)(H,27,28)
InChIKeyYSNLRCGPSYBPJV-UHFFFAOYSA-N
MW453.85 g/mol
LogP5.12
Rot. Bonds8

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

3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833739) has the molecular formula C20H14ClF2NO5S and a molecular weight of 453.85 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid
PubChem CID68833739
Molecular FormulaC20H14ClF2NO5S
Molecular Weight453.85 g/mol
Exact Mass453.02
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(CNc3ccc(F)c(F)c3)c2)c1Cl
InChIInChI=1S/C20H14ClF2NO5S/c21-16-17(29-9-15(25)26)19(20(27)28)30-18(16)11-3-1-2-10(6-11)8-24-12-4-5-13(22)14(23)7-12/h1-7,24H,8-9H2,(H,25,26)(H,27,28)
InChIKeyYSNLRCGPSYBPJV-UHFFFAOYSA-N
XLogP5.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.85
LogP ≤ 55.12
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-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid (CID 68833739) is 3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(CNc3ccc(F)c(F)c3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is YSNLRCGPSYBPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2NO5S/c21-16-17(29-9-15(25)26)19(20(27)28)30-18(16)11-3-1-2-10(6-11)8-24-12-4-5-13(22)14(23)7-12/h1-7,24H,8-9H2,(H,25,26)(H,27,28).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 453.85 g/mol, XLogP of 5.12, 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-[(3,4-difluoroanilino)methyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).