1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid

C16H11N3O2S — CID 68869502

IUPAC1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid
SMILESO=C(O)c1cc2c(ncn2-c2cccc(-c3ccsc3)c2)[nH]1
InChIInChI=1S/C16H11N3O2S/c20-16(21)13-7-14-15(18-13)17-9-19(14)12-3-1-2-10(6-12)11-4-5-22-8-11/h1-9,18H,(H,20,21)
InChIKeyVTIIOAAZNZFRRQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.78
Rot. Bonds3

About 1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid

1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid (PubChem CID 68869502) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid
PubChem CID68869502
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid
SMILESO=C(O)c1cc2c(ncn2-c2cccc(-c3ccsc3)c2)[nH]1
InChIInChI=1S/C16H11N3O2S/c20-16(21)13-7-14-15(18-13)17-9-19(14)12-3-1-2-10(6-12)11-4-5-22-8-11/h1-9,18H,(H,20,21)
InChIKeyVTIIOAAZNZFRRQ-UHFFFAOYSA-N
XLogP3.78
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid?
The IUPAC name of 1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid (CID 68869502) is 1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid?
The canonical SMILES for 1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid is O=C(O)c1cc2c(ncn2-c2cccc(-c3ccsc3)c2)[nH]1.
What is the InChIKey of 1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid?
The InChIKey is VTIIOAAZNZFRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c20-16(21)13-7-14-15(18-13)17-9-19(14)12-3-1-2-10(6-12)11-4-5-22-8-11/h1-9,18H,(H,20,21).
What are the key properties of 1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid?
1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-thiophen-3-ylphenyl)-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 68869502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).