1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol

C21H19NO3S2 — CID 66600176

IUPAC1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol
SMILESCCN1c2cc(-c3ccccc3)sc2C(O)=C(c2ccccc2C)S1(=O)=O
InChIInChI=1S/C21H19NO3S2/c1-3-22-17-13-18(15-10-5-4-6-11-15)26-20(17)19(23)21(27(22,24)25)16-12-8-7-9-14(16)2/h4-13,23H,3H2,1-2H3
InChIKeyYIHZLTMXJQLFTD-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.28
Rot. Bonds3

About 1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol

1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol (PubChem CID 66600176) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol.

Molecular Properties

Compound Name1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol
PubChem CID66600176
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol
SMILESCCN1c2cc(-c3ccccc3)sc2C(O)=C(c2ccccc2C)S1(=O)=O
InChIInChI=1S/C21H19NO3S2/c1-3-22-17-13-18(15-10-5-4-6-11-15)26-20(17)19(23)21(27(22,24)25)16-12-8-7-9-14(16)2/h4-13,23H,3H2,1-2H3
InChIKeyYIHZLTMXJQLFTD-UHFFFAOYSA-N
XLogP5.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol?
The IUPAC name of 1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol (CID 66600176) is 1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol.
What is the SMILES notation for 1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol?
The canonical SMILES for 1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol is CCN1c2cc(-c3ccccc3)sc2C(O)=C(c2ccccc2C)S1(=O)=O.
What is the InChIKey of 1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol?
The InChIKey is YIHZLTMXJQLFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-3-22-17-13-18(15-10-5-4-6-11-15)26-20(17)19(23)21(27(22,24)25)16-12-8-7-9-14(16)2/h4-13,23H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol?
1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol has a molecular weight of 397.52 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylphenyl)-2,2-dioxo-6-phenylthieno[3,2-c]thiazin-4-ol is sourced from PubChem (CID 66600176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).