3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid

C12H12N2O3S — CID 43354881

IUPAC3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1sccc1-n1cccc1
InChIInChI=1S/C12H12N2O3S/c15-10(16)3-5-13-12(17)11-9(4-8-18-11)14-6-1-2-7-14/h1-2,4,6-8H,3,5H2,(H,13,17)(H,15,16)
InChIKeyASTXWINGQVUWPA-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.74
Rot. Bonds5

About 3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid

3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 43354881) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
PubChem CID43354881
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1sccc1-n1cccc1
InChIInChI=1S/C12H12N2O3S/c15-10(16)3-5-13-12(17)11-9(4-8-18-11)14-6-1-2-7-14/h1-2,4,6-8H,3,5H2,(H,13,17)(H,15,16)
InChIKeyASTXWINGQVUWPA-UHFFFAOYSA-N
XLogP1.74
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-4-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pentanoic acid
CID 62041572
2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
CID 66168126
N-methyl-3-pyrrol-1-ylthiophene-2-carboxamide
CID 3694864
N-(2,2-difluoro-3-hydroxypropyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 104857152
N-(3-hydroxy-2-methylpropyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 65031882
N-(2-hydroxy-2-methylbutyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 65114528
methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate
CID 103957822
N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 24624690
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695671
(2R)-4-hydroxy-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]butanoic acid
CID 107822891
2-[cyclopropyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid
CID 60825076
2-[tert-butyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetic acid
CID 79262023

Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid (CID 43354881) is 3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)c1sccc1-n1cccc1.
What is the InChIKey of 3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is ASTXWINGQVUWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-10(16)3-5-13-12(17)11-9(4-8-18-11)14-6-1-2-7-14/h1-2,4,6-8H,3,5H2,(H,13,17)(H,15,16).
What are the key properties of 3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid?
3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 43354881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).