5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid

C16H13N3O4S — CID 71194328

IUPAC5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)s2)cc([N+](=O)[O-])c1N1CCCC1
InChIInChI=1S/C16H13N3O4S/c17-9-11-7-10(13-3-4-14(24-13)16(20)21)8-12(19(22)23)15(11)18-5-1-2-6-18/h3-4,7-8H,1-2,5-6H2,(H,20,21)
InChIKeyGUJWVIFXSYDBMS-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.49
Rot. Bonds4

About 5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid

5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 71194328) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid
PubChem CID71194328
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)s2)cc([N+](=O)[O-])c1N1CCCC1
InChIInChI=1S/C16H13N3O4S/c17-9-11-7-10(13-3-4-14(24-13)16(20)21)8-12(19(22)23)15(11)18-5-1-2-6-18/h3-4,7-8H,1-2,5-6H2,(H,20,21)
InChIKeyGUJWVIFXSYDBMS-UHFFFAOYSA-N
XLogP3.49
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid
CID 71194327
5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 154929721
5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid
CID 71194332
4-(azetidin-1-yl)-5-nitrothiophene-2-carboxylic acid
CID 164644289
methyl 3,5-dinitro-2-piperidin-1-ylbenzoate
CID 132593444
5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid
CID 11702406
1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile
CID 102031514
3-nitro-2,6-di(piperidin-1-yl)benzoic acid
CID 2803829
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid
CID 3656298
4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile
CID 123327911

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid (CID 71194328) is 5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid is N#Cc1cc(-c2ccc(C(=O)O)s2)cc([N+](=O)[O-])c1N1CCCC1.
What is the InChIKey of 5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is GUJWVIFXSYDBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c17-9-11-7-10(13-3-4-14(24-13)16(20)21)8-12(19(22)23)15(11)18-5-1-2-6-18/h3-4,7-8H,1-2,5-6H2,(H,20,21).
What are the key properties of 5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid?
5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 71194328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).