8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile

C19H19N3S — CID 11141783

IUPAC8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile
SMILESN#Cc1c(N2CCCC2)cc(-c2cccnc2)c2c1CCSC2
InChIInChI=1S/C19H19N3S/c20-11-17-15-5-9-23-13-18(15)16(14-4-3-6-21-12-14)10-19(17)22-7-1-2-8-22/h3-4,6,10,12H,1-2,5,7-9,13H2
InChIKeyKLMRXHBDDYZXAX-UHFFFAOYSA-N
MW321.45 g/mol
LogP4.01
Rot. Bonds2

About 8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile

8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile (PubChem CID 11141783) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile.

Molecular Properties

Compound Name8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile
PubChem CID11141783
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile
SMILESN#Cc1c(N2CCCC2)cc(-c2cccnc2)c2c1CCSC2
InChIInChI=1S/C19H19N3S/c20-11-17-15-5-9-23-13-18(15)16(14-4-3-6-21-12-14)10-19(17)22-7-1-2-8-22/h3-4,6,10,12H,1-2,5,7-9,13H2
InChIKeyKLMRXHBDDYZXAX-UHFFFAOYSA-N
XLogP4.01
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile?
The IUPAC name of 8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile (CID 11141783) is 8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile.
What is the SMILES notation for 8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile?
The canonical SMILES for 8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile is N#Cc1c(N2CCCC2)cc(-c2cccnc2)c2c1CCSC2.
What is the InChIKey of 8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile?
The InChIKey is KLMRXHBDDYZXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S/c20-11-17-15-5-9-23-13-18(15)16(14-4-3-6-21-12-14)10-19(17)22-7-1-2-8-22/h3-4,6,10,12H,1-2,5,7-9,13H2.
What are the key properties of 8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile?
8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile has a molecular weight of 321.45 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-3-yl-6-pyrrolidin-1-yl-3,4-dihydro-1H-isothiochromene-5-carbonitrile is sourced from PubChem (CID 11141783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).