2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid

C20H16ClNO4S — CID 11647028

IUPAC2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc(O)cc2Cl)s1)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H16ClNO4S/c21-16-11-12(23)5-8-14(16)18-9-6-13(27-18)7-10-19(24)22-17-4-2-1-3-15(17)20(25)26/h1-6,8-9,11,23H,7,10H2,(H,22,24)(H,25,26)
InChIKeyOYILCMCDPLSAFM-UHFFFAOYSA-N
MW401.87 g/mol
LogP5.04
Rot. Bonds6

About 2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid

2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid (PubChem CID 11647028) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is 2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid
PubChem CID11647028
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc(O)cc2Cl)s1)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H16ClNO4S/c21-16-11-12(23)5-8-14(16)18-9-6-13(27-18)7-10-19(24)22-17-4-2-1-3-15(17)20(25)26/h1-6,8-9,11,23H,7,10H2,(H,22,24)(H,25,26)
InChIKeyOYILCMCDPLSAFM-UHFFFAOYSA-N
XLogP5.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid (CID 11647028) is 2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid is O=C(CCc1ccc(-c2ccc(O)cc2Cl)s1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid?
The InChIKey is OYILCMCDPLSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c21-16-11-12(23)5-8-14(16)18-9-6-13(27-18)7-10-19(24)22-17-4-2-1-3-15(17)20(25)26/h1-6,8-9,11,23H,7,10H2,(H,22,24)(H,25,26).
What are the key properties of 2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid?
2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid has a molecular weight of 401.87 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(2-chloro-4-hydroxyphenyl)thiophen-2-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 11647028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).