N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide

C9H12N2O3S — CID 43502574

IUPACN-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide
SMILESO=C(CSCCO)NC(=O)c1ccc[nH]1
InChIInChI=1S/C9H12N2O3S/c12-4-5-15-6-8(13)11-9(14)7-2-1-3-10-7/h1-3,10,12H,4-6H2,(H,11,13,14)
InChIKeyANEBEQIIYFQBOR-UHFFFAOYSA-N
MW228.27 g/mol
LogP-0.00
Rot. Bonds5

About N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide

N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide (PubChem CID 43502574) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide
PubChem CID43502574
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC NameN-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide
SMILESO=C(CSCCO)NC(=O)c1ccc[nH]1
InChIInChI=1S/C9H12N2O3S/c12-4-5-15-6-8(13)11-9(14)7-2-1-3-10-7/h1-3,10,12H,4-6H2,(H,11,13,14)
InChIKeyANEBEQIIYFQBOR-UHFFFAOYSA-N
XLogP-0.00
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.00
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-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl] carbamimidothioate
CID 65211850
N-(2-hydroxyethoxy)-1H-pyrrole-2-carboxamide
CID 141207168
(2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid
CID 106443011
6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 61304972
N-[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]-1H-pyrrole-2-carboxamide
CID 62021956
N-[2-[1-hydroxypropan-2-yl(methyl)amino]acetyl]-1H-pyrrole-2-carboxamide
CID 113426284
N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-1H-pyrrole-2-carboxamide
CID 62015911
N-(2,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide
CID 66177691
N-[2-[2-aminoethyl(methyl)amino]acetyl]-1H-pyrrole-2-carboxamide
CID 62686626
N-[2-[2-aminoethyl(ethyl)amino]acetyl]-1H-pyrrole-2-carboxamide
CID 114231224
N-[2-[3-aminopropyl(methyl)amino]acetyl]-1H-pyrrole-2-carboxamide
CID 115319258
N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
CID 78816216

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide (CID 43502574) is N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide is O=C(CSCCO)NC(=O)c1ccc[nH]1.
What is the InChIKey of N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ANEBEQIIYFQBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-4-5-15-6-8(13)11-9(14)7-2-1-3-10-7/h1-3,10,12H,4-6H2,(H,11,13,14).
What are the key properties of N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide?
N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide has a molecular weight of 228.27 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 43502574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).