sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate

C10H10NNaO4S2 — CID 23691748

IUPACsodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate
SMILESCC(SC(=O)c1cccs1)C(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C10H11NO4S2.Na/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7;/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13);/q;+1/p-1
InChIKeyLAKRODSFPQQVBB-UHFFFAOYSA-M
MW295.32 g/mol
LogP-3.12
Rot. Bonds5

About sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate

sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate (PubChem CID 23691748) has the molecular formula C10H10NNaO4S2 and a molecular weight of 295.32 g/mol. Its IUPAC name is sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate.

Molecular Properties

Compound Namesodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate
PubChem CID23691748
Molecular FormulaC10H10NNaO4S2
Molecular Weight295.32 g/mol
Exact Mass294.99
IUPAC Namesodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate
SMILESCC(SC(=O)c1cccs1)C(=O)NCC(=O)[O-].[Na+]
InChIInChI=1S/C10H11NO4S2.Na/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7;/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13);/q;+1/p-1
InChIKeyLAKRODSFPQQVBB-UHFFFAOYSA-M
XLogP-3.12
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-3.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Stepronin
CID 54120
S-(1-Methyl-2-oxo-2-((tetrahydro-2-oxo-3-thienyl)amino)ethyl) 2-thiophenecarbothioate
CID 65837
[(Thiophene-2-carbonyl)amino] acetic acid methyl ester
CID 531395
((2-Thienylcarbonyl)amino)acetic acid
CID 679227
3-{2-[2-(Thiophene-2-carbonylsulfanyl)-propionylamino]-acetyl}-thiazolidine-4-carboxylic acid
CID 44300070
2-[(5-Methylthiophen-2-yl)formamido]acetic acid
CID 2392412
2-[2-[(2-Thiophen-2-ylacetyl)amino]acetyl]sulfanylacetic acid
CID 122180360
2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180361
Ethyl N-(thiophene-2-carbonyl)glycinate
CID 1720748
Thenoyl methionate
CID 40542948
Thiophene-2-carbothioic acid S-[1-(tetrahydro-thiophen-3-ylcarbamoyl)-ethyl] ester(MR889)
CID 44342469
L-Cysteine, N-(2-thienylcarbonyl)-, methyl ester
CID 3042859

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate?
The IUPAC name of sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate (CID 23691748) is sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate.
What is the SMILES notation for sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate?
The canonical SMILES for sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate is CC(SC(=O)c1cccs1)C(=O)NCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate?
The InChIKey is LAKRODSFPQQVBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO4S2.Na/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7;/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate?
sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate has a molecular weight of 295.32 g/mol, XLogP of -3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetate is sourced from PubChem (CID 23691748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).