(3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine

C22H24N2O3S2 — CID 122647872

IUPAC(3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2ccc3sc4ccc(C5COC5)cc4c3c2)CS1(=O)=O
InChIInChI=1S/C22H24N2O3S2/c1-21(2)20(23)24-22(3,12-29(21,25)26)15-5-7-19-17(9-15)16-8-13(14-10-27-11-14)4-6-18(16)28-19/h4-9,14H,10-12H2,1-3H3,(H2,23,24)/t22-/m0/s1
InChIKeyOMHUGSCPZIWGIE-QFIPXVFZSA-N
MW428.58 g/mol
LogP3.95
Rot. Bonds2

About (3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 122647872) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID122647872
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Name(3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2ccc3sc4ccc(C5COC5)cc4c3c2)CS1(=O)=O
InChIInChI=1S/C22H24N2O3S2/c1-21(2)20(23)24-22(3,12-29(21,25)26)15-5-7-19-17(9-15)16-8-13(14-10-27-11-14)4-6-18(16)28-19/h4-9,14H,10-12H2,1-3H3,(H2,23,24)/t22-/m0/s1
InChIKeyOMHUGSCPZIWGIE-QFIPXVFZSA-N
XLogP3.95
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 122647872) is (3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2ccc3sc4ccc(C5COC5)cc4c3c2)CS1(=O)=O.
What is the InChIKey of (3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is OMHUGSCPZIWGIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-21(2)20(23)24-22(3,12-29(21,25)26)15-5-7-19-17(9-15)16-8-13(14-10-27-11-14)4-6-18(16)28-19/h4-9,14H,10-12H2,1-3H3,(H2,23,24)/t22-/m0/s1.
What are the key properties of (3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 428.58 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,6,6-trimethyl-3-[8-(oxetan-3-yl)dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122647872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).