6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine

C24H24N2O2S2 — CID 145175063

IUPAC6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine
SMILESCC#Cc1cc2c(cc1C1COC1)sc1ccc(C3CS(=O)C(C)(C)C(N)=N3)cc12
InChIInChI=1S/C24H24N2O2S2/c1-4-5-14-8-19-18-9-15(20-13-30(27)24(2,3)23(25)26-20)6-7-21(18)29-22(19)10-17(14)16-11-28-12-16/h6-10,16,20H,11-13H2,1-3H3,(H2,25,26)
InChIKeyHVJOCDLSOVYVPM-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.48
Rot. Bonds2

About 6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine

6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine (PubChem CID 145175063) has the molecular formula C24H24N2O2S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine.

Molecular Properties

Compound Name6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine
PubChem CID145175063
Molecular FormulaC24H24N2O2S2
Molecular Weight436.60 g/mol
Exact Mass436.13
IUPAC Name6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine
SMILESCC#Cc1cc2c(cc1C1COC1)sc1ccc(C3CS(=O)C(C)(C)C(N)=N3)cc12
InChIInChI=1S/C24H24N2O2S2/c1-4-5-14-8-19-18-9-15(20-13-30(27)24(2,3)23(25)26-20)6-7-21(18)29-22(19)10-17(14)16-11-28-12-16/h6-10,16,20H,11-13H2,1-3H3,(H2,25,26)
InChIKeyHVJOCDLSOVYVPM-UHFFFAOYSA-N
XLogP4.48
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.48
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 6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine?
The IUPAC name of 6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine (CID 145175063) is 6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine.
What is the SMILES notation for 6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine?
The canonical SMILES for 6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine is CC#Cc1cc2c(cc1C1COC1)sc1ccc(C3CS(=O)C(C)(C)C(N)=N3)cc12.
What is the InChIKey of 6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine?
The InChIKey is HVJOCDLSOVYVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S2/c1-4-5-14-8-19-18-9-15(20-13-30(27)24(2,3)23(25)26-20)6-7-21(18)29-22(19)10-17(14)16-11-28-12-16/h6-10,16,20H,11-13H2,1-3H3,(H2,25,26).
What are the key properties of 6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine?
6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine has a molecular weight of 436.60 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[7-(oxetan-3-yl)-8-prop-1-ynyldibenzothiophen-2-yl]-1-oxo-2,3-dihydro-1,4-thiazin-5-amine is sourced from PubChem (CID 145175063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).