3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid

C14H16N2O3S — CID 119221189

IUPAC3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cccn1Cc1cccs1
InChIInChI=1S/C14H16N2O3S/c1-10(8-13(17)18)15-14(19)12-5-2-6-16(12)9-11-4-3-7-20-11/h2-7,10H,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyMAAWUSJHAVIJOB-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.19
Rot. Bonds6

About 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid

3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid (PubChem CID 119221189) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid
PubChem CID119221189
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cccn1Cc1cccs1
InChIInChI=1S/C14H16N2O3S/c1-10(8-13(17)18)15-14(19)12-5-2-6-16(12)9-11-4-3-7-20-11/h2-7,10H,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyMAAWUSJHAVIJOB-UHFFFAOYSA-N
XLogP2.19
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 96563172
(2R)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 124610210
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 97194203
(E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid
CID 120693316
N-(3-aminobutyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119499620
N-(1-aminohexan-2-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119668727
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 55982773
N-(2-amino-1-cyclopropylethyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119617728
N-(2-amino-2-ethylbutyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 119643874
methyl (3S)-3-[(1-benzylpyrrole-2-carbonyl)amino]butanoate
CID 95933774
N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 119408953
3-(thiophen-2-ylmethylamino)butanoic acid
CID 43536918

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid (CID 119221189) is 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cccn1Cc1cccs1.
What is the InChIKey of 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid?
The InChIKey is MAAWUSJHAVIJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10(8-13(17)18)15-14(19)12-5-2-6-16(12)9-11-4-3-7-20-11/h2-7,10H,8-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid?
3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119221189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).