4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine

C19H21NS — CID 123320728

IUPAC4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine
SMILESC=C1C=C=CCSC2=CC(C)C(C3=CC=NCC3)C=CC12
InChIInChI=1S/C19H21NS/c1-14-5-3-4-12-21-19-13-15(2)17(6-7-18(14)19)16-8-10-20-11-9-16/h4-8,10,13,15,17-18H,1,9,11-12H2,2H3
InChIKeyVHAKMHFCJQUQJK-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.72
Rot. Bonds1

About 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine

4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine (PubChem CID 123320728) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine.

Molecular Properties

Compound Name4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine
PubChem CID123320728
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine
SMILESC=C1C=C=CCSC2=CC(C)C(C3=CC=NCC3)C=CC12
InChIInChI=1S/C19H21NS/c1-14-5-3-4-12-21-19-13-15(2)17(6-7-18(14)19)16-8-10-20-11-9-16/h4-8,10,13,15,17-18H,1,9,11-12H2,2H3
InChIKeyVHAKMHFCJQUQJK-UHFFFAOYSA-N
XLogP4.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine with MolForge

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

Launch Full Analysis

Related Compounds

(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane
CID 143703437
(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine
CID 143703438

Frequently Asked Questions

What is the IUPAC name of 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine?
The IUPAC name of 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine (CID 123320728) is 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine.
What is the SMILES notation for 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine?
The canonical SMILES for 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine is C=C1C=C=CCSC2=CC(C)C(C3=CC=NCC3)C=CC12.
What is the InChIKey of 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine?
The InChIKey is VHAKMHFCJQUQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-14-5-3-4-12-21-19-13-15(2)17(6-7-18(14)19)16-8-10-20-11-9-16/h4-8,10,13,15,17-18H,1,9,11-12H2,2H3.
What are the key properties of 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine?
4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine has a molecular weight of 295.45 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine is sourced from PubChem (CID 123320728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).