2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid

C20H17NO4S — CID 122181143

IUPAC2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(-c2ccc(O)cc2)cc1)Nc1sccc1C(=O)O
InChIInChI=1S/C20H17NO4S/c22-16-8-6-15(7-9-16)14-4-1-13(2-5-14)3-10-18(23)21-19-17(20(24)25)11-12-26-19/h1-2,4-9,11-12,22H,3,10H2,(H,21,23)(H,24,25)
InChIKeyCSRAIWQUACQRNV-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.39
Rot. Bonds6

About 2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid

2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid (PubChem CID 122181143) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid
PubChem CID122181143
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(-c2ccc(O)cc2)cc1)Nc1sccc1C(=O)O
InChIInChI=1S/C20H17NO4S/c22-16-8-6-15(7-9-16)14-4-1-13(2-5-14)3-10-18(23)21-19-17(20(24)25)11-12-26-19/h1-2,4-9,11-12,22H,3,10H2,(H,21,23)(H,24,25)
InChIKeyCSRAIWQUACQRNV-UHFFFAOYSA-N
XLogP4.39
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid (CID 122181143) is 2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid is O=C(CCc1ccc(-c2ccc(O)cc2)cc1)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is CSRAIWQUACQRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c22-16-8-6-15(7-9-16)14-4-1-13(2-5-14)3-10-18(23)21-19-17(20(24)25)11-12-26-19/h1-2,4-9,11-12,22H,3,10H2,(H,21,23)(H,24,25).
What are the key properties of 2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid?
2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 367.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 122181143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).