2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid

C11H15NO4S2 — CID 120526415

IUPAC2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCOCc1ccsc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C11H15NO4S2/c1-16-6-8-2-4-18-10(8)11(15)12-3-5-17-7-9(13)14/h2,4H,3,5-7H2,1H3,(H,12,15)(H,13,14)
InChIKeyZHVWBZSZIFODKG-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.44
Rot. Bonds8

About 2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 120526415) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID120526415
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCOCc1ccsc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C11H15NO4S2/c1-16-6-8-2-4-18-10(8)11(15)12-3-5-17-7-9(13)14/h2,4H,3,5-7H2,1H3,(H,12,15)(H,13,14)
InChIKeyZHVWBZSZIFODKG-UHFFFAOYSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopentylmethyl)-3-(methoxymethyl)thiophene-2-carboxamide
CID 75448549
2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698974
2-[2-methoxyethyl-[3-(methoxymethyl)thiophene-2-carbonyl]amino]acetic acid
CID 120516155
3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid
CID 120528332
N-(4-hydroxy-2,2-dimethylpentyl)-3-(methoxymethyl)thiophene-2-carboxamide
CID 110007408
2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241326
2-[2-[(3-ethylthiophene-2-carbonyl)amino]ethoxy]acetic acid
CID 79457347
3-ethyl-N-[2-(propylamino)ethyl]thiophene-2-carboxamide
CID 62658051
3-(4-tert-butylphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid
CID 120520488
3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid
CID 63641559
2-[2-[(6-methoxypyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241900
N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide
CID 106243561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid (CID 120526415) is 2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid is COCc1ccsc1C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is ZHVWBZSZIFODKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-16-6-8-2-4-18-10(8)11(15)12-3-5-17-7-9(13)14/h2,4H,3,5-7H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 289.38 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).