3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

C17H19NO3S2 — CID 119241251

IUPAC3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCCc1ccsc1C(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C17H19NO3S2/c1-2-13-6-9-23-16(13)17(21)18-14-5-3-4-12(10-14)11-22-8-7-15(19)20/h3-6,9-10H,2,7-8,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyXVELNZHVUBVFGO-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.27
Rot. Bonds8

About 3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241251) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241251
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCCc1ccsc1C(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C17H19NO3S2/c1-2-13-6-9-23-16(13)17(21)18-14-5-3-4-12(10-14)11-22-8-7-15(19)20/h3-6,9-10H,2,7-8,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyXVELNZHVUBVFGO-UHFFFAOYSA-N
XLogP4.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119240995
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 120526334
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241227
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526348
3-ethyl-N-(3-sulfamoylphenyl)thiophene-2-carboxamide
CID 78969242
3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241277
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 119241251) is 3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is CCc1ccsc1C(=O)Nc1cccc(CSCCC(=O)O)c1.
What is the InChIKey of 3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is XVELNZHVUBVFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-2-13-6-9-23-16(13)17(21)18-14-5-3-4-12(10-14)11-22-8-7-15(19)20/h3-6,9-10H,2,7-8,11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 349.48 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).