(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H18N2OS — CID 164632274

IUPAC(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1N1CCc2sccc2C1
InChIInChI=1S/C17H18N2OS/c20-17-15(6-5-12-3-1-2-4-14(12)18-17)19-9-7-16-13(11-19)8-10-21-16/h1-4,8,10,15H,5-7,9,11H2,(H,18,20)/t15-/m0/s1
InChIKeyCTHBCXDBAWLVQW-HNNXBMFYSA-N
MW298.41 g/mol
LogP3.06
Rot. Bonds1

About (3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 164632274) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID164632274
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1N1CCc2sccc2C1
InChIInChI=1S/C17H18N2OS/c20-17-15(6-5-12-3-1-2-4-14(12)18-17)19-9-7-16-13(11-19)8-10-21-16/h1-4,8,10,15H,5-7,9,11H2,(H,18,20)/t15-/m0/s1
InChIKeyCTHBCXDBAWLVQW-HNNXBMFYSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313632
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
3-(4-acetylpiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313626
5-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 103983111
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 139008585
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)oxolan-2-one
CID 42941023
4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile
CID 103529855
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 122145878

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 164632274) is (3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@@H]1N1CCc2sccc2C1.
What is the InChIKey of (3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is CTHBCXDBAWLVQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2OS/c20-17-15(6-5-12-3-1-2-4-14(12)18-17)19-9-7-16-13(11-19)8-10-21-16/h1-4,8,10,15H,5-7,9,11H2,(H,18,20)/t15-/m0/s1.
What are the key properties of (3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 298.41 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 164632274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).