4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid

C13H14INO2S — CID 114604547

IUPAC4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid
SMILESCC(C)C(c1cccs1)n1cc(I)cc1C(=O)O
InChIInChI=1S/C13H14INO2S/c1-8(2)12(11-4-3-5-18-11)15-7-9(14)6-10(15)13(16)17/h3-8,12H,1-2H3,(H,16,17)
InChIKeyFCOHZDUSBBEFAH-UHFFFAOYSA-N
MW375.23 g/mol
LogP4.10
Rot. Bonds4

About 4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid

4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid (PubChem CID 114604547) has the molecular formula C13H14INO2S and a molecular weight of 375.23 g/mol. Its IUPAC name is 4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid
PubChem CID114604547
Molecular FormulaC13H14INO2S
Molecular Weight375.23 g/mol
Exact Mass374.98
IUPAC Name4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid
SMILESCC(C)C(c1cccs1)n1cc(I)cc1C(=O)O
InChIInChI=1S/C13H14INO2S/c1-8(2)12(11-4-3-5-18-11)15-7-9(14)6-10(15)13(16)17/h3-8,12H,1-2H3,(H,16,17)
InChIKeyFCOHZDUSBBEFAH-UHFFFAOYSA-N
XLogP4.10
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid
CID 114604040
4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid
CID 114604042
3-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole-5-carboxylic acid
CID 82774459
1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984782
1-[4-(2-amino-1-thiophen-2-ylpropyl)piperazin-1-yl]ethanone
CID 55022240
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
3-[1-(2-methyl-1-thiophen-2-ylpropyl)piperidin-4-yl]oxypropanoic acid
CID 65065534
2-iodo-2-thiophen-2-ylacetamide
CID 66740112
4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62896911
4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid
CID 114606114
propan-2-amine;thiophene-2-carboxylic acid
CID 174701743
1-methyl-4-thiophen-2-ylpyrrole-2-carboxylic acid
CID 117001368

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid (CID 114604547) is 4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid is CC(C)C(c1cccs1)n1cc(I)cc1C(=O)O.
What is the InChIKey of 4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid?
The InChIKey is FCOHZDUSBBEFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO2S/c1-8(2)12(11-4-3-5-18-11)15-7-9(14)6-10(15)13(16)17/h3-8,12H,1-2H3,(H,16,17).
What are the key properties of 4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid?
4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid has a molecular weight of 375.23 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).