(4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone

C18H22N2O4S — CID 128669907

IUPAC(4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone
SMILESCCn1cc(C(=O)N2CCS(=O)(=O)C3COCCC32)c2ccccc21
InChIInChI=1S/C18H22N2O4S/c1-2-19-11-14(13-5-3-4-6-15(13)19)18(21)20-8-10-25(22,23)17-12-24-9-7-16(17)20/h3-6,11,16-17H,2,7-10,12H2,1H3
InChIKeyOAVLMPSQZHFSOP-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.69
Rot. Bonds2

About (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone

(4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone (PubChem CID 128669907) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone.

Molecular Properties

Compound Name(4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone
PubChem CID128669907
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone
SMILESCCn1cc(C(=O)N2CCS(=O)(=O)C3COCCC32)c2ccccc21
InChIInChI=1S/C18H22N2O4S/c1-2-19-11-14(13-5-3-4-6-15(13)19)18(21)20-8-10-25(22,23)17-12-24-9-7-16(17)20/h3-6,11,16-17H,2,7-10,12H2,1H3
InChIKeyOAVLMPSQZHFSOP-UHFFFAOYSA-N
XLogP1.69
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone with MolForge

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Related Compounds

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CID 125133249
N-[[1-(1-ethylindole-3-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 47029988
(1-ethylindol-3-yl)-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 110108182
(1-ethylindol-3-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 128988511
(4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 128669706
(1-ethylindol-3-yl)-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 96997373
6-[(2S)-1-(1-ethylindole-3-carbonyl)pyrrolidin-2-yl]-1H-pyrimidin-2-one
CID 124941958
(1-ethylindol-3-yl)-(5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110159825
[1-(oxolan-3-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11529923
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone
CID 71886045
(1-ethylindol-3-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone?
The IUPAC name of (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone (CID 128669907) is (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone.
What is the SMILES notation for (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone?
The canonical SMILES for (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone is CCn1cc(C(=O)N2CCS(=O)(=O)C3COCCC32)c2ccccc21.
What is the InChIKey of (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone?
The InChIKey is OAVLMPSQZHFSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-19-11-14(13-5-3-4-6-15(13)19)18(21)20-8-10-25(22,23)17-12-24-9-7-16(17)20/h3-6,11,16-17H,2,7-10,12H2,1H3.
What are the key properties of (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone?
(4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone has a molecular weight of 362.45 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dioxo-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl)-(1-ethylindol-3-yl)methanone is sourced from PubChem (CID 128669907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).