5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid

C19H16O4S2 — CID 141257769

IUPAC5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCCc1c(C(=O)O)ccc(-c2ccc(-c3ccc(C(=O)O)s3)s2)c1C
InChIInChI=1S/C19H16O4S2/c1-3-11-10(2)12(4-5-13(11)18(20)21)14-6-7-15(24-14)16-8-9-17(25-16)19(22)23/h4-9H,3H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVFSPQANBBGQQIW-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.41
Rot. Bonds5

About 5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid

5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 141257769) has the molecular formula C19H16O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
PubChem CID141257769
Molecular FormulaC19H16O4S2
Molecular Weight372.47 g/mol
Exact Mass372.05
IUPAC Name5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCCc1c(C(=O)O)ccc(-c2ccc(-c3ccc(C(=O)O)s3)s2)c1C
InChIInChI=1S/C19H16O4S2/c1-3-11-10(2)12(4-5-13(11)18(20)21)14-6-7-15(24-14)16-8-9-17(25-16)19(22)23/h4-9H,3H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVFSPQANBBGQQIW-UHFFFAOYSA-N
XLogP5.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid (CID 141257769) is 5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid is CCc1c(C(=O)O)ccc(-c2ccc(-c3ccc(C(=O)O)s3)s2)c1C.
What is the InChIKey of 5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
The InChIKey is VFSPQANBBGQQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S2/c1-3-11-10(2)12(4-5-13(11)18(20)21)14-6-7-15(24-14)16-8-9-17(25-16)19(22)23/h4-9H,3H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid?
5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-carboxy-3-ethyl-2-methylphenyl)thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 141257769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).