2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid

C13H19N3O3S — CID 63113931

IUPAC2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
SMILESO=C(NCCCN1CCCC1)Nc1sccc1C(=O)O
InChIInChI=1S/C13H19N3O3S/c17-12(18)10-4-9-20-11(10)15-13(19)14-5-3-8-16-6-1-2-7-16/h4,9H,1-3,5-8H2,(H,17,18)(H2,14,15,19)
InChIKeyYOZLHPCANCSIMP-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.05
Rot. Bonds6

About 2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid

2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 63113931) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID63113931
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
SMILESO=C(NCCCN1CCCC1)Nc1sccc1C(=O)O
InChIInChI=1S/C13H19N3O3S/c17-12(18)10-4-9-20-11(10)15-13(19)14-5-3-8-16-6-1-2-7-16/h4,9H,1-3,5-8H2,(H,17,18)(H2,14,15,19)
InChIKeyYOZLHPCANCSIMP-UHFFFAOYSA-N
XLogP2.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-morpholin-4-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114115
2-(5-hydroxypentylcarbamoylamino)thiophene-3-carboxylic acid
CID 107318257
2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106340230
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
CID 115326341
2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 63113433
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106049277
2-(2-carbamoyloxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 83203568
5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 150007677
2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114043
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 106105603

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid (CID 63113931) is 2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid is O=C(NCCCN1CCCC1)Nc1sccc1C(=O)O.
What is the InChIKey of 2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is YOZLHPCANCSIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c17-12(18)10-4-9-20-11(10)15-13(19)14-5-3-8-16-6-1-2-7-16/h4,9H,1-3,5-8H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid?
2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 63113931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).