3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C20H19N3O3S — CID 4894224

IUPAC3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccccc1C1CC(=O)N2CN(Cc3ccco3)CSC2=C1C#N
InChIInChI=1S/C20H19N3O3S/c1-25-18-7-3-2-6-15(18)16-9-19(24)23-12-22(11-14-5-4-8-26-14)13-27-20(23)17(16)10-21/h2-8,16H,9,11-13H2,1H3
InChIKeyFVIPENOKJNMPCH-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.50
Rot. Bonds4

About 3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4894224) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4894224
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccccc1C1CC(=O)N2CN(Cc3ccco3)CSC2=C1C#N
InChIInChI=1S/C20H19N3O3S/c1-25-18-7-3-2-6-15(18)16-9-19(24)23-12-22(11-14-5-4-8-26-14)13-27-20(23)17(16)10-21/h2-8,16H,9,11-13H2,1H3
InChIKeyFVIPENOKJNMPCH-UHFFFAOYSA-N
XLogP3.50
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4894224) is 3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccccc1C1CC(=O)N2CN(Cc3ccco3)CSC2=C1C#N.
What is the InChIKey of 3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is FVIPENOKJNMPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-25-18-7-3-2-6-15(18)16-9-19(24)23-12-22(11-14-5-4-8-26-14)13-27-20(23)17(16)10-21/h2-8,16H,9,11-13H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 381.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-8-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4894224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).