2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid

C14H12N2O2S — CID 82362657

IUPAC2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ccn1-c1ccc(SC#N)cc1
InChIInChI=1S/C14H12N2O2S/c1-2-13-12(14(17)18)7-8-16(13)10-3-5-11(6-4-10)19-9-15/h3-8H,2H2,1H3,(H,17,18)
InChIKeyUQQKHXNCCJZCSC-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.31
Rot. Bonds4

About 2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid

2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid (PubChem CID 82362657) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid
PubChem CID82362657
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ccn1-c1ccc(SC#N)cc1
InChIInChI=1S/C14H12N2O2S/c1-2-13-12(14(17)18)7-8-16(13)10-3-5-11(6-4-10)19-9-15/h3-8H,2H2,1H3,(H,17,18)
InChIKeyUQQKHXNCCJZCSC-UHFFFAOYSA-N
XLogP3.31
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)phenyl]-2-ethylpyrrole-3-carboxylic acid
CID 82362588
1-(3,4-dimethylphenyl)-2-ethylpyrrole-3-carboxylic acid
CID 82362599
2-ethyl-1-(4-hydroxy-2-methylphenyl)pyrrole-3-carboxylic acid
CID 82362615
1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
CID 84755749
1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid
CID 130573287
[4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate
CID 91217878
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
1-(4-chloro-2-methoxy-5-methylphenyl)-2-ethylpyrrole-3-carboxylic acid
CID 82362623
1-[2-(dimethylamino)ethyl]-2-ethylpyrrole-3-carboxylic acid
CID 84755783
2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 84618057
1-amino-2-propylpyrrole-3-carboxylic acid
CID 68572057
5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid
CID 91878497

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid (CID 82362657) is 2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid is CCc1c(C(=O)O)ccn1-c1ccc(SC#N)cc1.
What is the InChIKey of 2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid?
The InChIKey is UQQKHXNCCJZCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-2-13-12(14(17)18)7-8-16(13)10-3-5-11(6-4-10)19-9-15/h3-8H,2H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid?
2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-thiocyanatophenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 82362657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).