7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one

C17H15N5O2S — CID 175943949

IUPAC7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one
SMILESNc1c(-c2nc3cc4c(cc3[nH]2)CNOCC4)c(=O)[nH]c2ccsc12
InChIInChI=1S/C17H15N5O2S/c18-14-13(17(23)22-10-2-4-25-15(10)14)16-20-11-5-8-1-3-24-19-7-9(8)6-12(11)21-16/h2,4-6,19H,1,3,7H2,(H,20,21)(H3,18,22,23)
InChIKeyIEQDBKYIUQOEHU-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.29
Rot. Bonds1

About 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one

7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 175943949) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one
PubChem CID175943949
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one
SMILESNc1c(-c2nc3cc4c(cc3[nH]2)CNOCC4)c(=O)[nH]c2ccsc12
InChIInChI=1S/C17H15N5O2S/c18-14-13(17(23)22-10-2-4-25-15(10)14)16-20-11-5-8-1-3-24-19-7-9(8)6-12(11)21-16/h2,4-6,19H,1,3,7H2,(H,20,21)(H3,18,22,23)
InChIKeyIEQDBKYIUQOEHU-UHFFFAOYSA-N
XLogP2.29
TPSA108.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one (CID 175943949) is 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one is Nc1c(-c2nc3cc4c(cc3[nH]2)CNOCC4)c(=O)[nH]c2ccsc12.
What is the InChIKey of 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is IEQDBKYIUQOEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c18-14-13(17(23)22-10-2-4-25-15(10)14)16-20-11-5-8-1-3-24-19-7-9(8)6-12(11)21-16/h2,4-6,19H,1,3,7H2,(H,20,21)(H3,18,22,23).
What are the key properties of 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one?
7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 353.41 g/mol, XLogP of 2.29, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(5,6,8,9-tetrahydro-3H-imidazo[4,5-h][3,2]benzoxazepin-2-yl)-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 175943949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).