2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine

C42H44N2O4S2 — CID 142007845

IUPAC2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine
SMILESC=C1C=C(OCCN(C)C)c2cc(OCc3cccc(COc4ccc5c(c4)C(OCCN(C)C)=Cc4ccccc4S5)c3)ccc2SC1=C
InChIInChI=1S/C42H44N2O4S2/c1-29-22-38(45-20-18-43(3)4)36-25-34(14-16-41(36)49-30(29)2)47-27-31-10-9-11-32(23-31)28-48-35-15-17-42-37(26-35)39(46-21-19-44(5)6)24-33-12-7-8-13-40(33)50-42/h7-17,22-26H,1-2,18-21,27-28H2,3-6H3
InChIKeyBGDXWKOUZJXTTO-UHFFFAOYSA-N
MW704.96 g/mol
LogP9.48
Rot. Bonds14

About 2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine

2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine (PubChem CID 142007845) has the molecular formula C42H44N2O4S2 and a molecular weight of 704.96 g/mol. Its IUPAC name is 2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine
PubChem CID142007845
Molecular FormulaC42H44N2O4S2
Molecular Weight704.96 g/mol
Exact Mass704.27
IUPAC Name2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine
SMILESC=C1C=C(OCCN(C)C)c2cc(OCc3cccc(COc4ccc5c(c4)C(OCCN(C)C)=Cc4ccccc4S5)c3)ccc2SC1=C
InChIInChI=1S/C42H44N2O4S2/c1-29-22-38(45-20-18-43(3)4)36-25-34(14-16-41(36)49-30(29)2)47-27-31-10-9-11-32(23-31)28-48-35-15-17-42-37(26-35)39(46-21-19-44(5)6)24-33-12-7-8-13-40(33)50-42/h7-17,22-26H,1-2,18-21,27-28H2,3-6H3
InChIKeyBGDXWKOUZJXTTO-UHFFFAOYSA-N
XLogP9.48
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine (CID 142007845) is 2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine is C=C1C=C(OCCN(C)C)c2cc(OCc3cccc(COc4ccc5c(c4)C(OCCN(C)C)=Cc4ccccc4S5)c3)ccc2SC1=C.
What is the InChIKey of 2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is BGDXWKOUZJXTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O4S2/c1-29-22-38(45-20-18-43(3)4)36-25-34(14-16-41(36)49-30(29)2)47-27-31-10-9-11-32(23-31)28-48-35-15-17-42-37(26-35)39(46-21-19-44(5)6)24-33-12-7-8-13-40(33)50-42/h7-17,22-26H,1-2,18-21,27-28H2,3-6H3.
What are the key properties of 2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine?
2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 704.96 g/mol, XLogP of 9.48, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[3-[[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-yl]oxymethyl]phenyl]methoxy]-2,3-dimethylidene-1-benzothiepin-5-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 142007845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).