3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C14H17NO2S — CID 111561335

IUPAC3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(C1SCCc2ccccc21)N1CC[C@@H](O)C1
InChIInChI=1S/C14H17NO2S/c16-11-5-7-15(9-11)14(17)13-12-4-2-1-3-10(12)6-8-18-13/h1-4,11,13,16H,5-9H2/t11-,13?/m1/s1
InChIKeyQCJPHYJTBCHQHE-JTDNENJMSA-N
MW263.36 g/mol
LogP1.61
Rot. Bonds1

About 3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 111561335) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID111561335
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(C1SCCc2ccccc21)N1CC[C@@H](O)C1
InChIInChI=1S/C14H17NO2S/c16-11-5-7-15(9-11)14(17)13-12-4-2-1-3-10(12)6-8-18-13/h1-4,11,13,16H,5-9H2/t11-,13?/m1/s1
InChIKeyQCJPHYJTBCHQHE-JTDNENJMSA-N
XLogP1.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
CID 124574489
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 96537644
1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
CID 119166407
3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996029
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
CID 120819085
2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid
CID 125153005
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66395557
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514453
N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide
CID 119481987
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 107217468
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone;hydrochloride
CID 120745130

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 111561335) is 3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(C1SCCc2ccccc21)N1CC[C@@H](O)C1.
What is the InChIKey of 3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is QCJPHYJTBCHQHE-JTDNENJMSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-11-5-7-15(9-11)14(17)13-12-4-2-1-3-10(12)6-8-18-13/h1-4,11,13,16H,5-9H2/t11-,13?/m1/s1.
What are the key properties of 3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 263.36 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 111561335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).