3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one

C17H19NO3S2 — CID 5010150

IUPAC3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one
SMILESCOc1cccc(CN2C(=O)CCSC2c2cccs2)c1OC
InChIInChI=1S/C17H19NO3S2/c1-20-13-6-3-5-12(16(13)21-2)11-18-15(19)8-10-23-17(18)14-7-4-9-22-14/h3-7,9,17H,8,10-11H2,1-2H3
InChIKeyPLOKZDKUPFBQGL-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.93
Rot. Bonds5

About 3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one

3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one (PubChem CID 5010150) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one
PubChem CID5010150
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one
SMILESCOc1cccc(CN2C(=O)CCSC2c2cccs2)c1OC
InChIInChI=1S/C17H19NO3S2/c1-20-13-6-3-5-12(16(13)21-2)11-18-15(19)8-10-23-17(18)14-7-4-9-22-14/h3-7,9,17H,8,10-11H2,1-2H3
InChIKeyPLOKZDKUPFBQGL-UHFFFAOYSA-N
XLogP3.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazolidin-4-one
CID 3313737
2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3868058
2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3855421
3-[(2,3-dimethoxyphenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 3862186
2-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3873596
3-(2-methoxyethyl)-2-(2,3,4-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3505404
2-(2-fluoro-6-methoxyphenyl)-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 87150934
3-[(2-fluorophenyl)methyl]-2-thiophen-2-yl-1,3-thiazolidin-4-one
CID 3741447
2-(2,6-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3393859
2-(2,3-dimethoxyphenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 21103352
3-(pyridin-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3775353
2-(2,3-dimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3856405

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one (CID 5010150) is 3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one is COc1cccc(CN2C(=O)CCSC2c2cccs2)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one?
The InChIKey is PLOKZDKUPFBQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-20-13-6-3-5-12(16(13)21-2)11-18-15(19)8-10-23-17(18)14-7-4-9-22-14/h3-7,9,17H,8,10-11H2,1-2H3.
What are the key properties of 3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one?
3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one has a molecular weight of 349.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one is sourced from PubChem (CID 5010150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).