2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C21H13F2NO4S2 — CID 58191330

IUPAC2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(CC(=O)c3sc4ncccc4c3O)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H13F2NO4S2/c1-9-4-5-11(16(23)15(9)22)18-14(21(27)28)10(8-29-18)7-13(25)19-17(26)12-3-2-6-24-20(12)30-19/h2-6,8,26H,7H2,1H3,(H,27,28)
InChIKeySDDRKMMNIXSBBX-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.44
Rot. Bonds5

About 2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58191330) has the molecular formula C21H13F2NO4S2 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58191330
Molecular FormulaC21H13F2NO4S2
Molecular Weight445.47 g/mol
Exact Mass445.03
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(CC(=O)c3sc4ncccc4c3O)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H13F2NO4S2/c1-9-4-5-11(16(23)15(9)22)18-14(21(27)28)10(8-29-18)7-13(25)19-17(26)12-3-2-6-24-20(12)30-19/h2-6,8,26H,7H2,1H3,(H,27,28)
InChIKeySDDRKMMNIXSBBX-UHFFFAOYSA-N
XLogP5.44
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 58191330) is 2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1ccc(-c2scc(CC(=O)c3sc4ncccc4c3O)c2C(=O)O)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is SDDRKMMNIXSBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO4S2/c1-9-4-5-11(16(23)15(9)22)18-14(21(27)28)10(8-29-18)7-13(25)19-17(26)12-3-2-6-24-20(12)30-19/h2-6,8,26H,7H2,1H3,(H,27,28).
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 445.47 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylphenyl)-4-[2-(3-hydroxythieno[2,3-b]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).