methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate

C13H14N2O4S — CID 103957822

IUPACmethyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)c1sccc1-n1cccc1
InChIInChI=1S/C13H14N2O4S/c1-19-13(18)10(16)8-14-12(17)11-9(4-7-20-11)15-5-2-3-6-15/h2-7,10,16H,8H2,1H3,(H,14,17)
InChIKeyCPSNXJJUUXGHPQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.80
Rot. Bonds5

About methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate

methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate (PubChem CID 103957822) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate
PubChem CID103957822
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)c1sccc1-n1cccc1
InChIInChI=1S/C13H14N2O4S/c1-19-13(18)10(16)8-14-12(17)11-9(4-7-20-11)15-5-2-3-6-15/h2-7,10,16H,8H2,1H3,(H,14,17)
InChIKeyCPSNXJJUUXGHPQ-UHFFFAOYSA-N
XLogP0.80
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
CID 66168126
methyl 2-hydroxy-3-[(3-methoxythiophene-2-carbonyl)amino]propanoate
CID 113344178
N-(3-hydroxy-2-methylpropyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 65031882
methyl 3-[(3-aminothiophene-2-carbonyl)amino]-2-hydroxypropanoate
CID 107211618
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 32634833
N-methyl-3-pyrrol-1-ylthiophene-2-carboxamide
CID 3694864
N-(2-hydroxy-2-methylbutyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 65114528
3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
CID 43354881
2-hydroxy-3-[(3-methoxythiophene-2-carbonyl)amino]propanoic acid
CID 81127121
N-(2,2-difluoro-3-hydroxypropyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 104857152
N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 24624690
N-[[2-(ethoxymethyl)phenyl]methyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 37397786

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate (CID 103957822) is methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate is COC(=O)C(O)CNC(=O)c1sccc1-n1cccc1.
What is the InChIKey of methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate?
The InChIKey is CPSNXJJUUXGHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-19-13(18)10(16)8-14-12(17)11-9(4-7-20-11)15-5-2-3-6-15/h2-7,10,16H,8H2,1H3,(H,14,17).
What are the key properties of methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate?
methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate has a molecular weight of 294.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 103957822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).