(6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one

C22H20N2OS — CID 135226612

IUPAC(6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one
SMILESC=C1N[C@](C)(c2ccc3sc4ccc(C#CC)cc4c3c2)CC(=O)N1C
InChIInChI=1S/C22H20N2OS/c1-5-6-15-7-9-19-17(11-15)18-12-16(8-10-20(18)26-19)22(3)13-21(25)24(4)14(2)23-22/h7-12,23H,2,13H2,1,3-4H3/t22-/m0/s1
InChIKeyMNOBBOYSVOUXSN-QFIPXVFZSA-N
MW360.48 g/mol
LogP4.56
Rot. Bonds1

About (6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one

(6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one (PubChem CID 135226612) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is (6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name(6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one
PubChem CID135226612
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name(6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one
SMILESC=C1N[C@](C)(c2ccc3sc4ccc(C#CC)cc4c3c2)CC(=O)N1C
InChIInChI=1S/C22H20N2OS/c1-5-6-15-7-9-19-17(11-15)18-12-16(8-10-20(18)26-19)22(3)13-21(25)24(4)14(2)23-22/h7-12,23H,2,13H2,1,3-4H3/t22-/m0/s1
InChIKeyMNOBBOYSVOUXSN-QFIPXVFZSA-N
XLogP4.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one?
The IUPAC name of (6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one (CID 135226612) is (6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one.
What is the SMILES notation for (6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one?
The canonical SMILES for (6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one is C=C1N[C@](C)(c2ccc3sc4ccc(C#CC)cc4c3c2)CC(=O)N1C.
What is the InChIKey of (6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one?
The InChIKey is MNOBBOYSVOUXSN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-5-6-15-7-9-19-17(11-15)18-12-16(8-10-20(18)26-19)22(3)13-21(25)24(4)14(2)23-22/h7-12,23H,2,13H2,1,3-4H3/t22-/m0/s1.
What are the key properties of (6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one?
(6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one has a molecular weight of 360.48 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,6-dimethyl-2-methylidene-6-(8-prop-1-ynyldibenzothiophen-2-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 135226612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).