(3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one

C19H17NO3S — CID 26065402

IUPAC(3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one
SMILESCc1ccc(OCc2cc(-c3cccs3)on2)c2c1[C@@H](C)CC2=O
InChIInChI=1S/C19H17NO3S/c1-11-5-6-15(19-14(21)8-12(2)18(11)19)22-10-13-9-16(23-20-13)17-4-3-7-24-17/h3-7,9,12H,8,10H2,1-2H3/t12-/m0/s1
InChIKeyGSIJMPXNFZZBHQ-LBPRGKRZSA-N
MW339.42 g/mol
LogP4.98
Rot. Bonds4

About (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one

(3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one (PubChem CID 26065402) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one
PubChem CID26065402
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one
SMILESCc1ccc(OCc2cc(-c3cccs3)on2)c2c1[C@@H](C)CC2=O
InChIInChI=1S/C19H17NO3S/c1-11-5-6-15(19-14(21)8-12(2)18(11)19)22-10-13-9-16(23-20-13)17-4-3-7-24-17/h3-7,9,12H,8,10H2,1-2H3/t12-/m0/s1
InChIKeyGSIJMPXNFZZBHQ-LBPRGKRZSA-N
XLogP4.98
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one with MolForge

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate
CID 8650258
N'-[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 42944086
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(4-methylphenyl)acetate
CID 8972367
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]ethanone
CID 20906358
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate
CID 8845331
N-(2-methoxyethyl)-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetamide
CID 20906303
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11930640
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-fluorobenzoate
CID 16870177
1-(2-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]ethanone
CID 20906301
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928074
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35463053

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one?
The IUPAC name of (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one (CID 26065402) is (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one is Cc1ccc(OCc2cc(-c3cccs3)on2)c2c1[C@@H](C)CC2=O.
What is the InChIKey of (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one?
The InChIKey is GSIJMPXNFZZBHQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-11-5-6-15(19-14(21)8-12(2)18(11)19)22-10-13-9-16(23-20-13)17-4-3-7-24-17/h3-7,9,12H,8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one?
(3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one has a molecular weight of 339.42 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 26065402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).