[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone

C25H20N4O2S — CID 59604442

IUPAC[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5cccnc5s3)CCO4)cc2[nH]1
InChIInChI=1S/C25H20N4O2S/c1-15-27-20-6-4-17(12-21(20)28-15)16-5-7-22-19(11-16)14-29(9-10-31-22)25(30)23-13-18-3-2-8-26-24(18)32-23/h2-8,11-13H,9-10,14H2,1H3,(H,27,28)
InChIKeyZYSSWAFGNHPGPH-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.18
Rot. Bonds2

About [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone

[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone (PubChem CID 59604442) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone.

Molecular Properties

Compound Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone
PubChem CID59604442
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5cccnc5s3)CCO4)cc2[nH]1
InChIInChI=1S/C25H20N4O2S/c1-15-27-20-6-4-17(12-21(20)28-15)16-5-7-22-19(11-16)14-29(9-10-31-22)25(30)23-13-18-3-2-8-26-24(18)32-23/h2-8,11-13H,9-10,14H2,1H3,(H,27,28)
InChIKeyZYSSWAFGNHPGPH-UHFFFAOYSA-N
XLogP5.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone?
The IUPAC name of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone (CID 59604442) is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone.
What is the SMILES notation for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone?
The canonical SMILES for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5cccnc5s3)CCO4)cc2[nH]1.
What is the InChIKey of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone?
The InChIKey is ZYSSWAFGNHPGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-15-27-20-6-4-17(12-21(20)28-15)16-5-7-22-19(11-16)14-29(9-10-31-22)25(30)23-13-18-3-2-8-26-24(18)32-23/h2-8,11-13H,9-10,14H2,1H3,(H,27,28).
What are the key properties of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone?
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone has a molecular weight of 440.53 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thieno[2,3-b]pyridin-2-ylmethanone is sourced from PubChem (CID 59604442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).