(4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C26H26N4O2S — CID 70826303

IUPAC(4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCN1c2ccsc2CC1C(=O)N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1
InChIInChI=1S/C26H26N4O2S/c1-3-30-22-8-11-33-25(22)14-23(30)26(31)29-9-10-32-24-7-5-17(12-19(24)15-29)18-4-6-20-21(13-18)28-16(2)27-20/h4-8,11-13,23H,3,9-10,14-15H2,1-2H3,(H,27,28)
InChIKeyMQWPBQSLCBSGLP-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.77
Rot. Bonds3

About (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 70826303) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID70826303
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name(4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCN1c2ccsc2CC1C(=O)N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1
InChIInChI=1S/C26H26N4O2S/c1-3-30-22-8-11-33-25(22)14-23(30)26(31)29-9-10-32-24-7-5-17(12-19(24)15-29)18-4-6-20-21(13-18)28-16(2)27-20/h4-8,11-13,23H,3,9-10,14-15H2,1-2H3,(H,27,28)
InChIKeyMQWPBQSLCBSGLP-UHFFFAOYSA-N
XLogP4.77
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 70826303) is (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCN1c2ccsc2CC1C(=O)N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1.
What is the InChIKey of (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is MQWPBQSLCBSGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-3-30-22-8-11-33-25(22)14-23(30)26(31)29-9-10-32-24-7-5-17(12-19(24)15-29)18-4-6-20-21(13-18)28-16(2)27-20/h4-8,11-13,23H,3,9-10,14-15H2,1-2H3,(H,27,28).
What are the key properties of (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 458.59 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5,6-dihydrothieno[3,2-b]pyrrol-5-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 70826303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).