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

C20H19N3O2S2 — CID 23604598

IUPAC3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(CN2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIInChI=1S/C20H19N3O2S2/c1-25-15-6-4-14(5-7-15)11-22-12-23-19(24)9-16(18-3-2-8-26-18)17(10-21)20(23)27-13-22/h2-8,16H,9,11-13H2,1H3
InChIKeyPRDSIIBUNQDYDC-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.97
Rot. Bonds4

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

3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 23604598) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID23604598
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(CN2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIInChI=1S/C20H19N3O2S2/c1-25-15-6-4-14(5-7-15)11-22-12-23-19(24)9-16(18-3-2-8-26-18)17(10-21)20(23)27-13-22/h2-8,16H,9,11-13H2,1H3
InChIKeyPRDSIIBUNQDYDC-UHFFFAOYSA-N
XLogP3.97
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 23604598) is 3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(CN2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is PRDSIIBUNQDYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-25-15-6-4-14(5-7-15)11-22-12-23-19(24)9-16(18-3-2-8-26-18)17(10-21)20(23)27-13-22/h2-8,16H,9,11-13H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 397.53 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 23604598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).