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

C25H26N2O3S2 — CID 122647827

IUPAC(3R,6S)-3,6-dimethyl-6-(oxetan-2-ylmethyl)-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)(CC5CCO5)C(N)=N4)cc3c2c1
InChIInChI=1S/C25H26N2O3S2/c1-4-5-16-6-8-21-19(12-16)20-13-17(7-9-22(20)31-21)24(2)15-32(28,29)25(3,23(26)27-24)14-18-10-11-30-18/h6-9,12-13,18H,10-11,14-15H2,1-3H3,(H2,26,27)/t18?,24-,25-/m0/s1
InChIKeyCBMFKAZHHWCBQA-MQTLACETSA-N
MW466.63 g/mol
LogP4.36
Rot. Bonds3

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

(3R,6S)-3,6-dimethyl-6-(oxetan-2-ylmethyl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine (PubChem CID 122647827) has the molecular formula C25H26N2O3S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (3R,6S)-3,6-dimethyl-6-(oxetan-2-ylmethyl)-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-2-ylmethyl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine
PubChem CID122647827
Molecular FormulaC25H26N2O3S2
Molecular Weight466.63 g/mol
Exact Mass466.14
IUPAC Name(3R,6S)-3,6-dimethyl-6-(oxetan-2-ylmethyl)-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)(CC5CCO5)C(N)=N4)cc3c2c1
InChIInChI=1S/C25H26N2O3S2/c1-4-5-16-6-8-21-19(12-16)20-13-17(7-9-22(20)31-21)24(2)15-32(28,29)25(3,23(26)27-24)14-18-10-11-30-18/h6-9,12-13,18H,10-11,14-15H2,1-3H3,(H2,26,27)/t18?,24-,25-/m0/s1
InChIKeyCBMFKAZHHWCBQA-MQTLACETSA-N
XLogP4.36
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.36
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-2-ylmethyl)-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-2-ylmethyl)-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-2-ylmethyl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine (CID 122647827) is (3R,6S)-3,6-dimethyl-6-(oxetan-2-ylmethyl)-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-2-ylmethyl)-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-2-ylmethyl)-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)(CC5CCO5)C(N)=N4)cc3c2c1.
What is the InChIKey of (3R,6S)-3,6-dimethyl-6-(oxetan-2-ylmethyl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
The InChIKey is CBMFKAZHHWCBQA-MQTLACETSA-N. The full InChI is InChI=1S/C25H26N2O3S2/c1-4-5-16-6-8-21-19(12-16)20-13-17(7-9-22(20)31-21)24(2)15-32(28,29)25(3,23(26)27-24)14-18-10-11-30-18/h6-9,12-13,18H,10-11,14-15H2,1-3H3,(H2,26,27)/t18?,24-,25-/m0/s1.
What are the key properties of (3R,6S)-3,6-dimethyl-6-(oxetan-2-ylmethyl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine?
(3R,6S)-3,6-dimethyl-6-(oxetan-2-ylmethyl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine has a molecular weight of 466.63 g/mol, XLogP of 4.36, 3 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-2-ylmethyl)-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122647827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).