2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid

C17H14O5S — CID 118797901

IUPAC2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(CC(=O)O)cc(-c2ccc(C#CCO)s2)c1
InChIInChI=1S/C17H14O5S/c18-5-1-2-14-3-4-15(23-14)13-7-11(9-16(19)20)6-12(8-13)10-17(21)22/h3-4,6-8,18H,5,9-10H2,(H,19,20)(H,21,22)
InChIKeyGUHLJLFVRKYNRL-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.01
Rot. Bonds5

About 2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid

2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid (PubChem CID 118797901) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid
PubChem CID118797901
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(CC(=O)O)cc(-c2ccc(C#CCO)s2)c1
InChIInChI=1S/C17H14O5S/c18-5-1-2-14-3-4-15(23-14)13-7-11(9-16(19)20)6-12(8-13)10-17(21)22/h3-4,6-8,18H,5,9-10H2,(H,19,20)(H,21,22)
InChIKeyGUHLJLFVRKYNRL-UHFFFAOYSA-N
XLogP2.01
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid (CID 118797901) is 2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid is O=C(O)Cc1cc(CC(=O)O)cc(-c2ccc(C#CCO)s2)c1.
What is the InChIKey of 2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid?
The InChIKey is GUHLJLFVRKYNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c18-5-1-2-14-3-4-15(23-14)13-7-11(9-16(19)20)6-12(8-13)10-17(21)22/h3-4,6-8,18H,5,9-10H2,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid?
2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid has a molecular weight of 330.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]phenyl]acetic acid is sourced from PubChem (CID 118797901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).