(4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane

C20H20N2S2 — CID 145461829

IUPAC(4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane
SMILESC=C1C[C@@](C)(c2csc3c(-c4ccsc4)cccc23)NC(=C)N1C
InChIInChI=1S/C20H20N2S2/c1-13-10-20(3,21-14(2)22(13)4)18-12-24-19-16(6-5-7-17(18)19)15-8-9-23-11-15/h5-9,11-12,21H,1-2,10H2,3-4H3/t20-/m0/s1
InChIKeyIXHGUGLNTIUULM-FQEVSTJZSA-N
MW352.53 g/mol
LogP5.76
Rot. Bonds2

About (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane

(4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane (PubChem CID 145461829) has the molecular formula C20H20N2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane.

Molecular Properties

Compound Name(4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane
PubChem CID145461829
Molecular FormulaC20H20N2S2
Molecular Weight352.53 g/mol
Exact Mass352.11
IUPAC Name(4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane
SMILESC=C1C[C@@](C)(c2csc3c(-c4ccsc4)cccc23)NC(=C)N1C
InChIInChI=1S/C20H20N2S2/c1-13-10-20(3,21-14(2)22(13)4)18-12-24-19-16(6-5-7-17(18)19)15-8-9-23-11-15/h5-9,11-12,21H,1-2,10H2,3-4H3/t20-/m0/s1
InChIKeyIXHGUGLNTIUULM-FQEVSTJZSA-N
XLogP5.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane with MolForge

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Related Compounds

(6S)-2-ethylidene-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-3-yl)-1,3-diazinan-4-one
CID 71070629
3-methyl-7-thiophen-3-yl-1-benzothiophene
CID 23543483
3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide
CID 59387819
(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-2-yl-1-benzothiophen-3-yl)-5H-pyrimidin-4-one
CID 59386791
4-thiophen-3-yl-1-benzothiophene
CID 54496149
2',3'-dimethyl-8-thiophen-3-ylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-imidazole]
CID 70228450
4,5-di(thiophen-3-yl)thieno[3,2-g][1]benzothiole
CID 102164796
4-thiophen-3-yl-2,3-dihydroisoindol-1-one
CID 175996469
1-[4-(8-thiophen-3-ylquinolin-2-yl)piperazin-1-yl]ethanone
CID 24733547
3-(4-thiophen-3-ylphenyl)thiophene
CID 91665249
3-(1-bromonaphthalen-2-yl)thiophene
CID 68643635
(1-methylpyrrol-2-yl)-[4-(8-thiophen-3-ylquinolin-2-yl)piperazin-1-yl]methanone
CID 24733554

Frequently Asked Questions

What is the IUPAC name of (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane?
The IUPAC name of (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane (CID 145461829) is (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane.
What is the SMILES notation for (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane?
The canonical SMILES for (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane is C=C1C[C@@](C)(c2csc3c(-c4ccsc4)cccc23)NC(=C)N1C.
What is the InChIKey of (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane?
The InChIKey is IXHGUGLNTIUULM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N2S2/c1-13-10-20(3,21-14(2)22(13)4)18-12-24-19-16(6-5-7-17(18)19)15-8-9-23-11-15/h5-9,11-12,21H,1-2,10H2,3-4H3/t20-/m0/s1.
What are the key properties of (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane?
(4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane has a molecular weight of 352.53 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,4-dimethyl-2,6-dimethylidene-4-(7-thiophen-3-yl-1-benzothiophen-3-yl)-1,3-diazinane is sourced from PubChem (CID 145461829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).