(3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide

C18H17NOS — CID 6450591

IUPAC(3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
SMILESCc1ccc2c(c1)/C(=C/CC(N)=O)c1ccccc1CS2
InChIInChI=1S/C18H17NOS/c1-12-6-8-17-16(10-12)15(7-9-18(19)20)14-5-3-2-4-13(14)11-21-17/h2-8,10H,9,11H2,1H3,(H2,19,20)/b15-7+
InChIKeyUAKUOWLWHWAYSL-VIZOYTHASA-N
MW295.41 g/mol
LogP3.91
Rot. Bonds2

About (3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide

(3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide (PubChem CID 6450591) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is (3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide.

Molecular Properties

Compound Name(3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
PubChem CID6450591
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name(3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
SMILESCc1ccc2c(c1)/C(=C/CC(N)=O)c1ccccc1CS2
InChIInChI=1S/C18H17NOS/c1-12-6-8-17-16(10-12)15(7-9-18(19)20)14-5-3-2-4-13(14)11-21-17/h2-8,10H,9,11H2,1H3,(H2,19,20)/b15-7+
InChIKeyUAKUOWLWHWAYSL-VIZOYTHASA-N
XLogP3.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide?
The IUPAC name of (3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide (CID 6450591) is (3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide.
What is the SMILES notation for (3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide?
The canonical SMILES for (3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide is Cc1ccc2c(c1)/C(=C/CC(N)=O)c1ccccc1CS2.
What is the InChIKey of (3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide?
The InChIKey is UAKUOWLWHWAYSL-VIZOYTHASA-N. The full InChI is InChI=1S/C18H17NOS/c1-12-6-8-17-16(10-12)15(7-9-18(19)20)14-5-3-2-4-13(14)11-21-17/h2-8,10H,9,11H2,1H3,(H2,19,20)/b15-7+.
What are the key properties of (3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide?
(3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide has a molecular weight of 295.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanamide is sourced from PubChem (CID 6450591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).