3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile

C17H13NOS — CID 13151868

IUPAC3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile
SMILESCC(=O)c1ccc2c(c1)CCc1ccc(C#N)cc1S2
InChIInChI=1S/C17H13NOS/c1-11(19)14-6-7-16-15(9-14)5-4-13-3-2-12(10-18)8-17(13)20-16/h2-3,6-9H,4-5H2,1H3
InChIKeyPLRHXRSKQZEJPJ-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.01
Rot. Bonds1

About 3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile

3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile (PubChem CID 13151868) has the molecular formula C17H13NOS and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile.

Molecular Properties

Compound Name3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile
PubChem CID13151868
Molecular FormulaC17H13NOS
Molecular Weight279.36 g/mol
Exact Mass279.07
IUPAC Name3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile
SMILESCC(=O)c1ccc2c(c1)CCc1ccc(C#N)cc1S2
InChIInChI=1S/C17H13NOS/c1-11(19)14-6-7-16-15(9-14)5-4-13-3-2-12(10-18)8-17(13)20-16/h2-3,6-9H,4-5H2,1H3
InChIKeyPLRHXRSKQZEJPJ-UHFFFAOYSA-N
XLogP4.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile?
The IUPAC name of 3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile (CID 13151868) is 3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile.
What is the SMILES notation for 3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile?
The canonical SMILES for 3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile is CC(=O)c1ccc2c(c1)CCc1ccc(C#N)cc1S2.
What is the InChIKey of 3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile?
The InChIKey is PLRHXRSKQZEJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NOS/c1-11(19)14-6-7-16-15(9-14)5-4-13-3-2-12(10-18)8-17(13)20-16/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile?
3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile has a molecular weight of 279.36 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile is sourced from PubChem (CID 13151868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).