thieno[3,2-b][1]benzoxepine-5-carbonitrile

C13H7NOS — CID 125497989

IUPACthieno[3,2-b][1]benzoxepine-5-carbonitrile
SMILESN#CC1=Cc2sccc2Oc2ccccc21
InChIInChI=1S/C13H7NOS/c14-8-9-7-13-12(5-6-16-13)15-11-4-2-1-3-10(9)11/h1-7H
InChIKeyBSIHFKVEMXNGDG-UHFFFAOYSA-N
MW225.27 g/mol
LogP3.92
Rot. Bonds

About thieno[3,2-b][1]benzoxepine-5-carbonitrile

thieno[3,2-b][1]benzoxepine-5-carbonitrile (PubChem CID 125497989) has the molecular formula C13H7NOS and a molecular weight of 225.27 g/mol. Its IUPAC name is thieno[3,2-b][1]benzoxepine-5-carbonitrile.

Molecular Properties

Compound Namethieno[3,2-b][1]benzoxepine-5-carbonitrile
PubChem CID125497989
Molecular FormulaC13H7NOS
Molecular Weight225.27 g/mol
Exact Mass225.02
IUPAC Namethieno[3,2-b][1]benzoxepine-5-carbonitrile
SMILESN#CC1=Cc2sccc2Oc2ccccc21
InChIInChI=1S/C13H7NOS/c14-8-9-7-13-12(5-6-16-13)15-11-4-2-1-3-10(9)11/h1-7H
InChIKeyBSIHFKVEMXNGDG-UHFFFAOYSA-N
XLogP3.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methylthieno[3,2-b][1,4]benzoxazepine
CID 13291047
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
2-[5-(cyanomethyl)benzo[b][1]benzoxepin-6-yl]acetonitrile
CID 15598453
benzo[b][1,4]benzoxazepine-6-carbonitrile
CID 15629768
spiro[chromene-2,1'-cyclopentane]-4-carbonitrile
CID 13339146
9-[2,3-di(xanthen-9-ylidene)cyclopropylidene]xanthene
CID 102008343
9-penta-1,4-diyn-3-ylidenexanthene
CID 11622860
(2S)-2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile
CID 129391328
1-benzo[b][1]benzoxepin-5-yl-N-methylmethanamine
CID 10037165
thieno[3,4-b][1,4]benzodioxine
CID 11159801
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
(2Z)-2-[(3-bromothiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 138675403

Frequently Asked Questions

What is the IUPAC name of thieno[3,2-b][1]benzoxepine-5-carbonitrile?
The IUPAC name of thieno[3,2-b][1]benzoxepine-5-carbonitrile (CID 125497989) is thieno[3,2-b][1]benzoxepine-5-carbonitrile.
What is the SMILES notation for thieno[3,2-b][1]benzoxepine-5-carbonitrile?
The canonical SMILES for thieno[3,2-b][1]benzoxepine-5-carbonitrile is N#CC1=Cc2sccc2Oc2ccccc21.
What is the InChIKey of thieno[3,2-b][1]benzoxepine-5-carbonitrile?
The InChIKey is BSIHFKVEMXNGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NOS/c14-8-9-7-13-12(5-6-16-13)15-11-4-2-1-3-10(9)11/h1-7H.
What are the key properties of thieno[3,2-b][1]benzoxepine-5-carbonitrile?
thieno[3,2-b][1]benzoxepine-5-carbonitrile has a molecular weight of 225.27 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thieno[3,2-b][1]benzoxepine-5-carbonitrile is sourced from PubChem (CID 125497989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).