ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine

C26H40N2S2 — CID 158323831

IUPACethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine
SMILESC=S1CCN(C)Cc2cc(C)c(C)cc21.C=S1CCN(C)Cc2ccccc21.CC
InChIInChI=1S/C13H19NS.C11H15NS.C2H6/c1-10-7-12-9-14(3)5-6-15(4)13(12)8-11(10)2;1-12-7-8-13(2)11-6-4-3-5-10(11)9-12;1-2/h7-8H,4-6,9H2,1-3H3;3-6H,2,7-9H2,1H3;1-2H3
InChIKeyGPDZDFOWCSJCMM-UHFFFAOYSA-N
MW444.75 g/mol
LogP6.03
Rot. Bonds

About ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine

ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine (PubChem CID 158323831) has the molecular formula C26H40N2S2 and a molecular weight of 444.75 g/mol. Its IUPAC name is ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine.

Molecular Properties

Compound Nameethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine
PubChem CID158323831
Molecular FormulaC26H40N2S2
Molecular Weight444.75 g/mol
Exact Mass444.26
IUPAC Nameethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine
SMILESC=S1CCN(C)Cc2cc(C)c(C)cc21.C=S1CCN(C)Cc2ccccc21.CC
InChIInChI=1S/C13H19NS.C11H15NS.C2H6/c1-10-7-12-9-14(3)5-6-15(4)13(12)8-11(10)2;1-12-7-8-13(2)11-6-4-3-5-10(11)9-12;1-2/h7-8H,4-6,9H2,1-3H3;3-6H,2,7-9H2,1H3;1-2H3
InChIKeyGPDZDFOWCSJCMM-UHFFFAOYSA-N
XLogP6.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine?
The IUPAC name of ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine (CID 158323831) is ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine.
What is the SMILES notation for ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine?
The canonical SMILES for ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine is C=S1CCN(C)Cc2cc(C)c(C)cc21.C=S1CCN(C)Cc2ccccc21.CC.
What is the InChIKey of ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine?
The InChIKey is GPDZDFOWCSJCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS.C11H15NS.C2H6/c1-10-7-12-9-14(3)5-6-15(4)13(12)8-11(10)2;1-12-7-8-13(2)11-6-4-3-5-10(11)9-12;1-2/h7-8H,4-6,9H2,1-3H3;3-6H,2,7-9H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine?
ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine has a molecular weight of 444.75 g/mol, XLogP of 6.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine;4,7,8-trimethyl-1-methylidene-3,5-dihydro-2H-1λ4,4-benzothiazepine is sourced from PubChem (CID 158323831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).