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

C25H26N2O3S2 — CID 135226611

IUPAC(3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C#Cc2ccc3sc4ccc([C@]5(C)CS(=O)(=O)C(C)(C)C(N)=N5)cc4c3c2)COC1
InChIInChI=1S/C25H26N2O3S2/c1-23(2)22(26)27-25(4,15-32(23,28)29)17-6-8-21-19(12-17)18-11-16(5-7-20(18)31-21)9-10-24(3)13-30-14-24/h5-8,11-12H,13-15H2,1-4H3,(H2,26,27)/t25-/m0/s1
InChIKeyKNVVJCLLZJHMIH-VWLOTQADSA-N
MW466.63 g/mol
LogP4.22
Rot. Bonds1

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

(3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135226611) has the molecular formula C25H26N2O3S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135226611
Molecular FormulaC25H26N2O3S2
Molecular Weight466.63 g/mol
Exact Mass466.14
IUPAC Name(3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C#Cc2ccc3sc4ccc([C@]5(C)CS(=O)(=O)C(C)(C)C(N)=N5)cc4c3c2)COC1
InChIInChI=1S/C25H26N2O3S2/c1-23(2)22(26)27-25(4,15-32(23,28)29)17-6-8-21-19(12-17)18-11-16(5-7-20(18)31-21)9-10-24(3)13-30-14-24/h5-8,11-12H,13-15H2,1-4H3,(H2,26,27)/t25-/m0/s1
InChIKeyKNVVJCLLZJHMIH-VWLOTQADSA-N
XLogP4.22
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135226611) is (3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]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-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C#Cc2ccc3sc4ccc([C@]5(C)CS(=O)(=O)C(C)(C)C(N)=N5)cc4c3c2)COC1.
What is the InChIKey of (3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is KNVVJCLLZJHMIH-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N2O3S2/c1-23(2)22(26)27-25(4,15-32(23,28)29)17-6-8-21-19(12-17)18-11-16(5-7-20(18)31-21)9-10-24(3)13-30-14-24/h5-8,11-12H,13-15H2,1-4H3,(H2,26,27)/t25-/m0/s1.
What are the key properties of (3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3,6,6-trimethyl-3-[8-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 466.63 g/mol, XLogP of 4.22, 1 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-[2-(3-methyloxetan-3-yl)ethynyl]dibenzothiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135226611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).