3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine

C22H22N2O3S — CID 135222075

IUPAC3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine
SMILESCC#Cc1coc2cc3ccc(C4(C)CS(=O)(=O)C(C)(C)C(N)=N4)cc3cc12
InChIInChI=1S/C22H22N2O3S/c1-5-6-15-12-27-19-11-14-7-8-17(9-16(14)10-18(15)19)22(4)13-28(25,26)21(2,3)20(23)24-22/h7-12H,13H2,1-4H3,(H2,23,24)
InChIKeyAHWUBJCYCUJWGD-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.74
Rot. Bonds1

About 3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine

3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine (PubChem CID 135222075) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine
PubChem CID135222075
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine
SMILESCC#Cc1coc2cc3ccc(C4(C)CS(=O)(=O)C(C)(C)C(N)=N4)cc3cc12
InChIInChI=1S/C22H22N2O3S/c1-5-6-15-12-27-19-11-14-7-8-17(9-16(14)10-18(15)19)22(4)13-28(25,26)21(2,3)20(23)24-22/h7-12H,13H2,1-4H3,(H2,23,24)
InChIKeyAHWUBJCYCUJWGD-UHFFFAOYSA-N
XLogP3.74
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one
CID 135222105
(3R)-3-(7-methoxy-8-prop-1-ynyldibenzothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122647829
(3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
CID 122647713
(3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
CID 122647778
(3R)-3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)indazol-5-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122647724
(2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine
CID 122647714
(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138924
(3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160854166
(3R)-3-[2-(2,5-dimethylpyrazol-3-yl)-1,3-benzothiazol-6-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122647722
3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095425
3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123483622
(3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095154

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine?
The IUPAC name of 3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine (CID 135222075) is 3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine is CC#Cc1coc2cc3ccc(C4(C)CS(=O)(=O)C(C)(C)C(N)=N4)cc3cc12.
What is the InChIKey of 3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine?
The InChIKey is AHWUBJCYCUJWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-5-6-15-12-27-19-11-14-7-8-17(9-16(14)10-18(15)19)22(4)13-28(25,26)21(2,3)20(23)24-22/h7-12H,13H2,1-4H3,(H2,23,24).
What are the key properties of 3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine?
3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine has a molecular weight of 394.50 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135222075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).