(3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine

C23H24N2O2S2 — CID 122647713

IUPAC(3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CS(=O)(=O)[C@@](C)(CC)C(N)=N4)cc3c2c1
InChIInChI=1S/C23H24N2O2S2/c1-5-7-15-8-10-19-17(12-15)18-13-16(9-11-20(18)28-19)22(3)14-29(26,27)23(4,6-2)21(24)25-22/h8-13H,6,14H2,1-4H3,(H2,24,25)/t22-,23-/m0/s1
InChIKeyZTVXCMUHYKRGOF-GOTSBHOMSA-N
MW424.59 g/mol
LogP4.60
Rot. Bonds2

About (3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine

(3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine (PubChem CID 122647713) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
PubChem CID122647713
Molecular FormulaC23H24N2O2S2
Molecular Weight424.59 g/mol
Exact Mass424.13
IUPAC Name(3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CS(=O)(=O)[C@@](C)(CC)C(N)=N4)cc3c2c1
InChIInChI=1S/C23H24N2O2S2/c1-5-7-15-8-10-19-17(12-15)18-13-16(9-11-20(18)28-19)22(3)14-29(26,27)23(4,6-2)21(24)25-22/h8-13H,6,14H2,1-4H3,(H2,24,25)/t22-,23-/m0/s1
InChIKeyZTVXCMUHYKRGOF-GOTSBHOMSA-N
XLogP4.60
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.60
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,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine (CID 122647713) is (3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine is CC#Cc1ccc2sc3ccc([C@]4(C)CS(=O)(=O)[C@@](C)(CC)C(N)=N4)cc3c2c1.
What is the InChIKey of (3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
The InChIKey is ZTVXCMUHYKRGOF-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-5-7-15-8-10-19-17(12-15)18-13-16(9-11-20(18)28-19)22(3)14-29(26,27)23(4,6-2)21(24)25-22/h8-13H,6,14H2,1-4H3,(H2,24,25)/t22-,23-/m0/s1.
What are the key properties of (3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
(3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine has a molecular weight of 424.59 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-ethyl-3,6-dimethyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122647713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).