(6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one

C21H21N3OS — CID 71070629

IUPAC(6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one
SMILESCC=C1N[C@](C)(c2csc3c(-c4ccncc4)cccc23)CC(=O)N1C
InChIInChI=1S/C21H21N3OS/c1-4-18-23-21(2,12-19(25)24(18)3)17-13-26-20-15(6-5-7-16(17)20)14-8-10-22-11-9-14/h4-11,13,23H,12H2,1-3H3/t21-/m0/s1
InChIKeySPIBLOYAADXWMM-NRFANRHFSA-N
MW363.49 g/mol
LogP4.49
Rot. Bonds2

About (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one

(6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one (PubChem CID 71070629) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name(6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one
PubChem CID71070629
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one
SMILESCC=C1N[C@](C)(c2csc3c(-c4ccncc4)cccc23)CC(=O)N1C
InChIInChI=1S/C21H21N3OS/c1-4-18-23-21(2,12-19(25)24(18)3)17-13-26-20-15(6-5-7-16(17)20)14-8-10-22-11-9-14/h4-11,13,23H,12H2,1-3H3/t21-/m0/s1
InChIKeySPIBLOYAADXWMM-NRFANRHFSA-N
XLogP4.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one?
The IUPAC name of (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one (CID 71070629) is (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one.
What is the SMILES notation for (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one?
The canonical SMILES for (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one is CC=C1N[C@](C)(c2csc3c(-c4ccncc4)cccc23)CC(=O)N1C.
What is the InChIKey of (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one?
The InChIKey is SPIBLOYAADXWMM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-4-18-23-21(2,12-19(25)24(18)3)17-13-26-20-15(6-5-7-16(17)20)14-8-10-22-11-9-14/h4-11,13,23H,12H2,1-3H3/t21-/m0/s1.
What are the key properties of (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one?
(6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one has a molecular weight of 363.49 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 71070629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).