1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone

C22H17N3OS2 — CID 24669189

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccsc12)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C22H17N3OS2/c26-20(13-28-22-21-17(11-12-27-21)23-14-24-22)25-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)25/h1-8,11-12,14H,9-10,13H2
InChIKeyXDKDIKONOPDDIV-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.25
Rot. Bonds3

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone (PubChem CID 24669189) has the molecular formula C22H17N3OS2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
PubChem CID24669189
Molecular FormulaC22H17N3OS2
Molecular Weight403.53 g/mol
Exact Mass403.08
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccsc12)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C22H17N3OS2/c26-20(13-28-22-21-17(11-12-27-21)23-14-24-22)25-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)25/h1-8,11-12,14H,9-10,13H2
InChIKeyXDKDIKONOPDDIV-UHFFFAOYSA-N
XLogP5.25
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone (CID 24669189) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone is O=C(CSc1ncnc2ccsc12)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The InChIKey is XDKDIKONOPDDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS2/c26-20(13-28-22-21-17(11-12-27-21)23-14-24-22)25-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)25/h1-8,11-12,14H,9-10,13H2.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone has a molecular weight of 403.53 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone is sourced from PubChem (CID 24669189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).