2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile

C16H19N3O2S2 — CID 54676374

IUPAC2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCCN2CCCCCC2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H19N3O2S2/c17-10-11-14-15(12(20)9-13(21)18-14)23-16(11)22-8-7-19-5-3-1-2-4-6-19/h9H,1-8H2,(H2,18,20,21)
InChIKeyCRXJQGQJTBPVJA-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.13
Rot. Bonds4

About 2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile

2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (PubChem CID 54676374) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
PubChem CID54676374
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCCN2CCCCCC2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H19N3O2S2/c17-10-11-14-15(12(20)9-13(21)18-14)23-16(11)22-8-7-19-5-3-1-2-4-6-19/h9H,1-8H2,(H2,18,20,21)
InChIKeyCRXJQGQJTBPVJA-UHFFFAOYSA-N
XLogP3.13
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile (CID 54676374) is 2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is N#Cc1c(SCCN2CCCCCC2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The InChIKey is CRXJQGQJTBPVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c17-10-11-14-15(12(20)9-13(21)18-14)23-16(11)22-8-7-19-5-3-1-2-4-6-19/h9H,1-8H2,(H2,18,20,21).
What are the key properties of 2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile?
2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile has a molecular weight of 349.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 54676374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).