(4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

C16H16N2OS — CID 26416268

IUPAC(4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=C1C[C@H](c2ccncc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C16H16N2OS/c19-14-9-12(10-5-7-17-8-6-10)15-11-3-1-2-4-13(11)20-16(15)18-14/h5-8,12H,1-4,9H2,(H,18,19)/t12-/m1/s1
InChIKeyUTPQJXCMXOGIMU-GFCCVEGCSA-N
MW284.38 g/mol
LogP3.50
Rot. Bonds1

About (4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

(4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (PubChem CID 26416268) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is (4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
PubChem CID26416268
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name(4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=C1C[C@H](c2ccncc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C16H16N2OS/c19-14-9-12(10-5-7-17-8-6-10)15-11-3-1-2-4-13(11)20-16(15)18-14/h5-8,12H,1-4,9H2,(H,18,19)/t12-/m1/s1
InChIKeyUTPQJXCMXOGIMU-GFCCVEGCSA-N
XLogP3.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The IUPAC name of (4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (CID 26416268) is (4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The canonical SMILES for (4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is O=C1C[C@H](c2ccncc2)c2c(sc3c2CCCC3)N1.
What is the InChIKey of (4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The InChIKey is UTPQJXCMXOGIMU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2OS/c19-14-9-12(10-5-7-17-8-6-10)15-11-3-1-2-4-13(11)20-16(15)18-14/h5-8,12H,1-4,9H2,(H,18,19)/t12-/m1/s1.
What are the key properties of (4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
(4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one has a molecular weight of 284.38 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 26416268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).