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

C22H19ClN2OS — CID 135226614

IUPAC(6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one
SMILESC=C1N[C@](C)(c2cc3c(cc2Cl)sc2ccc(C#CC)cc23)CC(=O)N1C
InChIInChI=1S/C22H19ClN2OS/c1-5-6-14-7-8-19-15(9-14)16-10-17(18(23)11-20(16)27-19)22(3)12-21(26)25(4)13(2)24-22/h7-11,24H,2,12H2,1,3-4H3/t22-/m0/s1
InChIKeyPNKUWHAYXYIOCU-QFIPXVFZSA-N
MW394.93 g/mol
LogP5.22
Rot. Bonds1

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

(6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one (PubChem CID 135226614) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is (6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name(6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one
PubChem CID135226614
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name(6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one
SMILESC=C1N[C@](C)(c2cc3c(cc2Cl)sc2ccc(C#CC)cc23)CC(=O)N1C
InChIInChI=1S/C22H19ClN2OS/c1-5-6-14-7-8-19-15(9-14)16-10-17(18(23)11-20(16)27-19)22(3)12-21(26)25(4)13(2)24-22/h7-11,24H,2,12H2,1,3-4H3/t22-/m0/s1
InChIKeyPNKUWHAYXYIOCU-QFIPXVFZSA-N
XLogP5.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 55.22
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)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one?
The IUPAC name of (6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one (CID 135226614) is (6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one.
What is the SMILES notation for (6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one?
The canonical SMILES for (6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one is C=C1N[C@](C)(c2cc3c(cc2Cl)sc2ccc(C#CC)cc23)CC(=O)N1C.
What is the InChIKey of (6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one?
The InChIKey is PNKUWHAYXYIOCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c1-5-6-14-7-8-19-15(9-14)16-10-17(18(23)11-20(16)27-19)22(3)12-21(26)25(4)13(2)24-22/h7-11,24H,2,12H2,1,3-4H3/t22-/m0/s1.
What are the key properties of (6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one?
(6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one has a molecular weight of 394.93 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-chloro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-2-methylidene-1,3-diazinan-4-one is sourced from PubChem (CID 135226614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).