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

C21H21NO4S — CID 3855421

IUPAC2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
SMILESCOc1cccc(CN2C(=O)CCSC2c2cc3ccccc3o2)c1OC
InChIInChI=1S/C21H21NO4S/c1-24-17-9-5-7-15(20(17)25-2)13-22-19(23)10-11-27-21(22)18-12-14-6-3-4-8-16(14)26-18/h3-9,12,21H,10-11,13H2,1-2H3
InChIKeyCVGRJDSPCZKDRC-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.61
Rot. Bonds5

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

2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one (PubChem CID 3855421) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
PubChem CID3855421
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
SMILESCOc1cccc(CN2C(=O)CCSC2c2cc3ccccc3o2)c1OC
InChIInChI=1S/C21H21NO4S/c1-24-17-9-5-7-15(20(17)25-2)13-22-19(23)10-11-27-21(22)18-12-14-6-3-4-8-16(14)26-18/h3-9,12,21H,10-11,13H2,1-2H3
InChIKeyCVGRJDSPCZKDRC-UHFFFAOYSA-N
XLogP4.61
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzofuran-2-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
CID 3281882
3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazinan-4-one
CID 5010150
2-(5-chlorothiophen-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3868058
3-[(2,3-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazolidin-4-one
CID 3313737
2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one
CID 3537745
2-(2-fluoro-6-methoxyphenyl)-3-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 87150934
2-(2,6-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3393859
3-(pyridin-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3775353
3-[(2,3-dimethoxyphenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 3862186
2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one
CID 3814309
3-(2-methoxyethyl)-2-(2,3,4-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3505404
1-[(2-methoxyphenyl)methyl]-5-methylpyrrolidin-2-one
CID 58733507

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one (CID 3855421) is 2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one is COc1cccc(CN2C(=O)CCSC2c2cc3ccccc3o2)c1OC.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one?
The InChIKey is CVGRJDSPCZKDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-24-17-9-5-7-15(20(17)25-2)13-22-19(23)10-11-27-21(22)18-12-14-6-3-4-8-16(14)26-18/h3-9,12,21H,10-11,13H2,1-2H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one?
2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one has a molecular weight of 383.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one is sourced from PubChem (CID 3855421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).