2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid

C19H20O4S2 — CID 22504803

IUPAC2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(SCCCC(=O)c2cccs2)c2c1CCC2
InChIInChI=1S/C19H20O4S2/c20-15(18-7-3-11-25-18)6-2-10-24-17-9-8-16(23-12-19(21)22)13-4-1-5-14(13)17/h3,7-9,11H,1-2,4-6,10,12H2,(H,21,22)
InChIKeyFENLCHUGQMHWBB-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.46
Rot. Bonds9

About 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid

2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (PubChem CID 22504803) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
PubChem CID22504803
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Name2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(SCCCC(=O)c2cccs2)c2c1CCC2
InChIInChI=1S/C19H20O4S2/c20-15(18-7-3-11-25-18)6-2-10-24-17-9-8-16(23-12-19(21)22)13-4-1-5-14(13)17/h3,7-9,11H,1-2,4-6,10,12H2,(H,21,22)
InChIKeyFENLCHUGQMHWBB-UHFFFAOYSA-N
XLogP4.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid with MolForge

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Related Compounds

4-(2-fluorophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43411995
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
2-[[4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 22280082
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one
CID 63856136
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7855233
4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793557
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one
CID 79325972
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43793889
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7760136
10-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7876815

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (CID 22504803) is 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is O=C(O)COc1ccc(SCCCC(=O)c2cccs2)c2c1CCC2.
What is the InChIKey of 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The InChIKey is FENLCHUGQMHWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S2/c20-15(18-7-3-11-25-18)6-2-10-24-17-9-8-16(23-12-19(21)22)13-4-1-5-14(13)17/h3,7-9,11H,1-2,4-6,10,12H2,(H,21,22).
What are the key properties of 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid has a molecular weight of 376.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is sourced from PubChem (CID 22504803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).