(5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C16H19NO4S — CID 71994586

IUPAC(5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCc1cc2cc(C(=O)N3CCS(=O)(=O)CC3C)oc2cc1C
InChIInChI=1S/C16H19NO4S/c1-10-6-13-8-15(21-14(13)7-11(10)2)16(18)17-4-5-22(19,20)9-12(17)3/h6-8,12H,4-5,9H2,1-3H3
InChIKeyCNYQLWGIFPHDIE-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.31
Rot. Bonds1

About (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

(5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 71994586) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID71994586
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCc1cc2cc(C(=O)N3CCS(=O)(=O)CC3C)oc2cc1C
InChIInChI=1S/C16H19NO4S/c1-10-6-13-8-15(21-14(13)7-11(10)2)16(18)17-4-5-22(19,20)9-12(17)3/h6-8,12H,4-5,9H2,1-3H3
InChIKeyCNYQLWGIFPHDIE-UHFFFAOYSA-N
XLogP2.31
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone with MolForge

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Related Compounds

(5,6-dimethyl-1-benzofuran-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470319
(5,6-dimethyl-1-benzofuran-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570438
5-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)furan-3-carboxylic acid
CID 102885555
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107036783
(2-hydrazinyl-5-methylphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102886399
[2-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119631264
(4-aminopiperidin-1-yl)-(5,6-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119373219
furan-3-yl-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 99816902
(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
(4-amino-1H-pyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882270
(3,5-difluoro-4-hydrazinylphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102886410
[5-(4-ethylphenyl)furan-2-yl]-[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 96565371

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 71994586) is (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is Cc1cc2cc(C(=O)N3CCS(=O)(=O)CC3C)oc2cc1C.
What is the InChIKey of (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is CNYQLWGIFPHDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-10-6-13-8-15(21-14(13)7-11(10)2)16(18)17-4-5-22(19,20)9-12(17)3/h6-8,12H,4-5,9H2,1-3H3.
What are the key properties of (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 321.40 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1-benzofuran-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 71994586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).