3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid

C20H17NO4S — CID 171782856

IUPAC3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3csc(CO)c3)c2)cc1
InChIInChI=1S/C20H17NO4S/c1-12-2-4-13(5-3-12)19(23)21-17-7-14(6-15(8-17)20(24)25)16-9-18(10-22)26-11-16/h2-9,11,22H,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyHNJQFEYUPLTBOG-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.17
Rot. Bonds5

About 3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid

3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid (PubChem CID 171782856) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
PubChem CID171782856
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3csc(CO)c3)c2)cc1
InChIInChI=1S/C20H17NO4S/c1-12-2-4-13(5-3-12)19(23)21-17-7-14(6-15(8-17)20(24)25)16-9-18(10-22)26-11-16/h2-9,11,22H,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyHNJQFEYUPLTBOG-UHFFFAOYSA-N
XLogP4.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid (CID 171782856) is 3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3csc(CO)c3)c2)cc1.
What is the InChIKey of 3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid?
The InChIKey is HNJQFEYUPLTBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-12-2-4-13(5-3-12)19(23)21-17-7-14(6-15(8-17)20(24)25)16-9-18(10-22)26-11-16/h2-9,11,22H,10H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid?
3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid has a molecular weight of 367.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 171782856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).