7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one

C14H13NOS — CID 165354572

IUPAC7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2cc(-c3cccs3)ccc21
InChIInChI=1S/C14H13NOS/c16-14-12-6-5-11(13-4-2-8-17-13)9-10(12)3-1-7-15-14/h2,4-6,8-9H,1,3,7H2,(H,15,16)
InChIKeyPPGXTAFBANUTFJ-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.09
Rot. Bonds1

About 7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one

7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 165354572) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID165354572
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2cc(-c3cccs3)ccc21
InChIInChI=1S/C14H13NOS/c16-14-12-6-5-11(13-4-2-8-17-13)9-10(12)3-1-7-15-14/h2,4-6,8-9H,1,3,7H2,(H,15,16)
InChIKeyPPGXTAFBANUTFJ-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 165354572) is 7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one is O=C1NCCCc2cc(-c3cccs3)ccc21.
What is the InChIKey of 7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is PPGXTAFBANUTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c16-14-12-6-5-11(13-4-2-8-17-13)9-10(12)3-1-7-15-14/h2,4-6,8-9H,1,3,7H2,(H,15,16).
What are the key properties of 7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one?
7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 243.33 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiophen-2-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 165354572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).