2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid

C10H13NO4S2 — CID 119241464

IUPAC2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCSc1ccc(C(=O)NCCSCC(=O)O)o1
InChIInChI=1S/C10H13NO4S2/c1-16-9-3-2-7(15-9)10(14)11-4-5-17-6-8(12)13/h2-3H,4-6H2,1H3,(H,11,14)(H,12,13)
InChIKeyMRIYLWURUWTKEL-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.55
Rot. Bonds7

About 2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119241464) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119241464
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCSc1ccc(C(=O)NCCSCC(=O)O)o1
InChIInChI=1S/C10H13NO4S2/c1-16-9-3-2-7(15-9)10(14)11-4-5-17-6-8(12)13/h2-3H,4-6H2,1H3,(H,11,14)(H,12,13)
InChIKeyMRIYLWURUWTKEL-UHFFFAOYSA-N
XLogP1.55
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.55
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-(3-aminopropyl)-5-methylsulfanylfuran-2-carboxamide
CID 119406286
2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241802
N-[2-(methylamino)propyl]-5-methylsulfanylfuran-2-carboxamide;hydrochloride
CID 120832608
2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119241511
5-methylsulfanyl-N-(3-piperazin-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 119392043
2-[2-[[2-(3,4-difluorophenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 120526546
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103800603
2-[2-[[2-(4-butylphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242608
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241844
2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526481
2-[2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242438
2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242624

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119241464) is 2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid is CSc1ccc(C(=O)NCCSCC(=O)O)o1.
What is the InChIKey of 2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is MRIYLWURUWTKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c1-16-9-3-2-7(15-9)10(14)11-4-5-17-6-8(12)13/h2-3H,4-6H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 275.35 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).