5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile

C23H21NO2S — CID 53232877

IUPAC5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccc(-c3cccc4c3CCC4O)s2)cc1C#N
InChIInChI=1S/C23H21NO2S/c1-14(2)26-21-9-6-15(12-16(21)13-24)22-10-11-23(27-22)19-5-3-4-18-17(19)7-8-20(18)25/h3-6,9-12,14,20,25H,7-8H2,1-2H3
InChIKeyHAADVQLQVHKMRH-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.72
Rot. Bonds4

About 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 53232877) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID53232877
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccc(-c3cccc4c3CCC4O)s2)cc1C#N
InChIInChI=1S/C23H21NO2S/c1-14(2)26-21-9-6-15(12-16(21)13-24)22-10-11-23(27-22)19-5-3-4-18-17(19)7-8-20(18)25/h3-6,9-12,14,20,25H,7-8H2,1-2H3
InChIKeyHAADVQLQVHKMRH-UHFFFAOYSA-N
XLogP5.72
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
CID 58367155
tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 58367241
5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 67196325
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 76735852
4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-ol
CID 123969969
5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 118451216
5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile
CID 58367148
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole
CID 58367097
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 118460347
5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 118358618
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide
CID 53233436
N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide
CID 58367130

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile (CID 53232877) is 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ccc(-c3cccc4c3CCC4O)s2)cc1C#N.
What is the InChIKey of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is HAADVQLQVHKMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-14(2)26-21-9-6-15(12-16(21)13-24)22-10-11-23(27-22)19-5-3-4-18-17(19)7-8-20(18)25/h3-6,9-12,14,20,25H,7-8H2,1-2H3.
What are the key properties of 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 375.49 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 53232877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).