(3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine

C25H28N2O2S2 — CID 135222017

IUPAC(3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
SMILESCC#Cc1cc2c(cc1C(C)C)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12
InChIInChI=1S/C25H28N2O2S2/c1-7-8-16-11-19-20-12-17(9-10-21(20)30-22(19)13-18(16)15(2)3)25(6)14-31(28,29)24(4,5)23(26)27-25/h9-13,15H,14H2,1-6H3,(H2,26,27)/t25-/m0/s1
InChIKeyDLGVXORXJJQATQ-VWLOTQADSA-N
MW452.65 g/mol
LogP5.33
Rot. Bonds2

About (3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine

(3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine (PubChem CID 135222017) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is (3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
PubChem CID135222017
Molecular FormulaC25H28N2O2S2
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Name(3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
SMILESCC#Cc1cc2c(cc1C(C)C)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12
InChIInChI=1S/C25H28N2O2S2/c1-7-8-16-11-19-20-12-17(9-10-21(20)30-22(19)13-18(16)15(2)3)25(6)14-31(28,29)24(4,5)23(26)27-25/h9-13,15H,14H2,1-6H3,(H2,26,27)/t25-/m0/s1
InChIKeyDLGVXORXJJQATQ-VWLOTQADSA-N
XLogP5.33
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-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-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine (CID 135222017) is (3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine is CC#Cc1cc2c(cc1C(C)C)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12.
What is the InChIKey of (3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
The InChIKey is DLGVXORXJJQATQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-7-8-16-11-19-20-12-17(9-10-21(20)30-22(19)13-18(16)15(2)3)25(6)14-31(28,29)24(4,5)23(26)27-25/h9-13,15H,14H2,1-6H3,(H2,26,27)/t25-/m0/s1.
What are the key properties of (3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
(3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine has a molecular weight of 452.65 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,6,6-trimethyl-1,1-dioxo-3-(7-propan-2-yl-8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135222017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).