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

C24H24N2O3S2 — CID 122647778

IUPAC(3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-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)(C5COC5)C(N)=N4)cc3c2c1
InChIInChI=1S/C24H24N2O3S2/c1-4-5-15-6-8-20-18(10-15)19-11-16(7-9-21(19)30-20)23(2)14-31(27,28)24(3,22(25)26-23)17-12-29-13-17/h6-11,17H,12-14H2,1-3H3,(H2,25,26)/t23-,24-/m0/s1
InChIKeyBXMPNMIAORKBLR-ZEQRLZLVSA-N
MW452.60 g/mol
LogP3.83
Rot. Bonds2

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

(3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine (PubChem CID 122647778) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
PubChem CID122647778
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC Name(3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-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)(C5COC5)C(N)=N4)cc3c2c1
InChIInChI=1S/C24H24N2O3S2/c1-4-5-15-6-8-20-18(10-15)19-11-16(7-9-21(19)30-20)23(2)14-31(27,28)24(3,22(25)26-23)17-12-29-13-17/h6-11,17H,12-14H2,1-3H3,(H2,25,26)/t23-,24-/m0/s1
InChIKeyBXMPNMIAORKBLR-ZEQRLZLVSA-N
XLogP3.83
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(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,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine (CID 122647778) is (3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-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)(C5COC5)C(N)=N4)cc3c2c1.
What is the InChIKey of (3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
The InChIKey is BXMPNMIAORKBLR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-4-5-15-6-8-20-18(10-15)19-11-16(7-9-21(19)30-20)23(2)14-31(27,28)24(3,22(25)26-23)17-12-29-13-17/h6-11,17H,12-14H2,1-3H3,(H2,25,26)/t23-,24-/m0/s1.
What are the key properties of (3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
(3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine has a molecular weight of 452.60 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,6-dimethyl-6-(oxetan-3-yl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122647778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).