1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one

C16H17NO2S — CID 82175323

IUPAC1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(C(O)c3cccs3)cc2C1
InChIInChI=1S/C16H17NO2S/c1-2-15(18)17-9-12-6-5-11(8-13(12)10-17)16(19)14-4-3-7-20-14/h3-8,16,19H,2,9-10H2,1H3
InChIKeyKBNCLHRYHZIEGP-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.08
Rot. Bonds3

About 1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one

1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one (PubChem CID 82175323) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
PubChem CID82175323
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(C(O)c3cccs3)cc2C1
InChIInChI=1S/C16H17NO2S/c1-2-15(18)17-9-12-6-5-11(8-13(12)10-17)16(19)14-4-3-7-20-14/h3-8,16,19H,2,9-10H2,1H3
InChIKeyKBNCLHRYHZIEGP-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175296
(3,4-diethylphenyl)-thiophen-2-ylmethanol
CID 115482624
1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175305
1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175390
1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175405
(4-ethylphenyl)-thiophen-2-ylmethanol
CID 61104575
(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-thiophen-2-ylmethanol
CID 116525903
1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175378
1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 82175281
3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299525
2-(4-methylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 82026679
4-hydroxy-1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 82123450

Frequently Asked Questions

What is the IUPAC name of 1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The IUPAC name of 1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one (CID 82175323) is 1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one is CCC(=O)N1Cc2ccc(C(O)c3cccs3)cc2C1.
What is the InChIKey of 1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The InChIKey is KBNCLHRYHZIEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-2-15(18)17-9-12-6-5-11(8-13(12)10-17)16(19)14-4-3-7-20-14/h3-8,16,19H,2,9-10H2,1H3.
What are the key properties of 1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one has a molecular weight of 287.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 82175323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).