2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C19H20N2O2S — CID 118589169

IUPAC2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(O[C@H]2CCOC2)nc2c(c1-c1ccsc1)CCCCC2
InChIInChI=1S/C19H20N2O2S/c20-10-16-18(13-7-9-24-12-13)15-4-2-1-3-5-17(15)21-19(16)23-14-6-8-22-11-14/h7,9,12,14H,1-6,8,11H2/t14-/m0/s1
InChIKeyLNTUVLQNUKWPMG-AWEZNQCLSA-N
MW340.45 g/mol
LogP4.12
Rot. Bonds3

About 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 118589169) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID118589169
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(O[C@H]2CCOC2)nc2c(c1-c1ccsc1)CCCCC2
InChIInChI=1S/C19H20N2O2S/c20-10-16-18(13-7-9-24-12-13)15-4-2-1-3-5-17(15)21-19(16)23-14-6-8-22-11-14/h7,9,12,14H,1-6,8,11H2/t14-/m0/s1
InChIKeyLNTUVLQNUKWPMG-AWEZNQCLSA-N
XLogP4.12
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 118589169) is 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(O[C@H]2CCOC2)nc2c(c1-c1ccsc1)CCCCC2.
What is the InChIKey of 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is LNTUVLQNUKWPMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O2S/c20-10-16-18(13-7-9-24-12-13)15-4-2-1-3-5-17(15)21-19(16)23-14-6-8-22-11-14/h7,9,12,14H,1-6,8,11H2/t14-/m0/s1.
What are the key properties of 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 340.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 118589169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).