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

C25H22N4O2S — CID 59604308

IUPAC[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5sc(C)cc5[nH]3)CCO4)cc2[nH]1
InChIInChI=1S/C25H22N4O2S/c1-14-9-21-24(32-14)12-22(28-21)25(30)29-7-8-31-23-6-4-16(10-18(23)13-29)17-3-5-19-20(11-17)27-15(2)26-19/h3-6,9-12,28H,7-8,13H2,1-2H3,(H,26,27)
InChIKeyZKUPVPUXBHJXNW-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.42
Rot. Bonds2

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

[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone (PubChem CID 59604308) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone
PubChem CID59604308
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5sc(C)cc5[nH]3)CCO4)cc2[nH]1
InChIInChI=1S/C25H22N4O2S/c1-14-9-21-24(32-14)12-22(28-21)25(30)29-7-8-31-23-6-4-16(10-18(23)13-29)17-3-5-19-20(11-17)27-15(2)26-19/h3-6,9-12,28H,7-8,13H2,1-2H3,(H,26,27)
InChIKeyZKUPVPUXBHJXNW-UHFFFAOYSA-N
XLogP5.42
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone 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]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The IUPAC name of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone (CID 59604308) is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone.
What is the SMILES notation for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The canonical SMILES for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5sc(C)cc5[nH]3)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]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The InChIKey is ZKUPVPUXBHJXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-14-9-21-24(32-14)12-22(28-21)25(30)29-7-8-31-23-6-4-16(10-18(23)13-29)17-3-5-19-20(11-17)27-15(2)26-19/h3-6,9-12,28H,7-8,13H2,1-2H3,(H,26,27).
What are the key properties of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone?
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone has a molecular weight of 442.54 g/mol, XLogP of 5.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone is sourced from PubChem (CID 59604308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).