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

C23H24N2O2S2 — CID 122647809

IUPAC(3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#Cc1cc2c(cc1C)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12
InChIInChI=1S/C23H24N2O2S2/c1-6-7-15-11-17-18-12-16(8-9-19(18)28-20(17)10-14(15)2)23(5)13-29(26,27)22(3,4)21(24)25-23/h8-12H,13H2,1-5H3,(H2,24,25)/t23-/m0/s1
InChIKeyLCTVTLOPANAMBG-QHCPKHFHSA-N
MW424.59 g/mol
LogP4.51
Rot. Bonds1

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

(3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 122647809) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID122647809
Molecular FormulaC23H24N2O2S2
Molecular Weight424.59 g/mol
Exact Mass424.13
IUPAC Name(3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#Cc1cc2c(cc1C)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12
InChIInChI=1S/C23H24N2O2S2/c1-6-7-15-11-17-18-12-16(8-9-19(18)28-20(17)10-14(15)2)23(5)13-29(26,27)22(3,4)21(24)25-23/h8-12H,13H2,1-5H3,(H2,24,25)/t23-/m0/s1
InChIKeyLCTVTLOPANAMBG-QHCPKHFHSA-N
XLogP4.51
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 122647809) is (3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine is CC#Cc1cc2c(cc1C)sc1ccc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)cc12.
What is the InChIKey of (3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is LCTVTLOPANAMBG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-6-7-15-11-17-18-12-16(8-9-19(18)28-20(17)10-14(15)2)23(5)13-29(26,27)22(3,4)21(24)25-23/h8-12H,13H2,1-5H3,(H2,24,25)/t23-/m0/s1.
What are the key properties of (3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3,6,6-trimethyl-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 424.59 g/mol, XLogP of 4.51, 1 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-3-(7-methyl-8-prop-1-ynyldibenzothiophen-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122647809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).