N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide

C20H21NOS — CID 91748683

IUPACN-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide
SMILESCC(=O)N(C)CC/C=C1/c2ccccc2CSc2ccccc21
InChIInChI=1S/C20H21NOS/c1-15(22)21(2)13-7-11-18-17-9-4-3-8-16(17)14-23-20-12-6-5-10-19(18)20/h3-6,8-12H,7,13-14H2,1-2H3/b18-11-
InChIKeyFNBUQFXNKCKNGO-WQRHYEAKSA-N
MW323.46 g/mol
LogP4.59
Rot. Bonds3

About N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide

N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide (PubChem CID 91748683) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide
PubChem CID91748683
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC NameN-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide
SMILESCC(=O)N(C)CC/C=C1/c2ccccc2CSc2ccccc21
InChIInChI=1S/C20H21NOS/c1-15(22)21(2)13-7-11-18-17-9-4-3-8-16(17)14-23-20-12-6-5-10-19(18)20/h3-6,8-12H,7,13-14H2,1-2H3/b18-11-
InChIKeyFNBUQFXNKCKNGO-WQRHYEAKSA-N
XLogP4.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide 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 N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide?
The IUPAC name of N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide (CID 91748683) is N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide.
What is the SMILES notation for N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide?
The canonical SMILES for N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide is CC(=O)N(C)CC/C=C1/c2ccccc2CSc2ccccc21.
What is the InChIKey of N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide?
The InChIKey is FNBUQFXNKCKNGO-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H21NOS/c1-15(22)21(2)13-7-11-18-17-9-4-3-8-16(17)14-23-20-12-6-5-10-19(18)20/h3-6,8-12H,7,13-14H2,1-2H3/b18-11-.
What are the key properties of N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide?
N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide has a molecular weight of 323.46 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methylacetamide is sourced from PubChem (CID 91748683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).