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

C26H21N5O2S — CID 59604978

IUPAC2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5sccc5n3CC#N)CCO4)cc2[nH]1
InChIInChI=1S/C26H21N5O2S/c1-16-28-20-4-2-18(13-21(20)29-16)17-3-5-24-19(12-17)15-30(9-10-33-24)26(32)23-14-25-22(6-11-34-25)31(23)8-7-27/h2-6,11-14H,8-10,15H2,1H3,(H,28,29)
InChIKeyPANHPDQXCKWBBY-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.11
Rot. Bonds3

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

2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile (PubChem CID 59604978) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile
PubChem CID59604978
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC Name2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5sccc5n3CC#N)CCO4)cc2[nH]1
InChIInChI=1S/C26H21N5O2S/c1-16-28-20-4-2-18(13-21(20)29-16)17-3-5-24-19(12-17)15-30(9-10-33-24)26(32)23-14-25-22(6-11-34-25)31(23)8-7-27/h2-6,11-14H,8-10,15H2,1H3,(H,28,29)
InChIKeyPANHPDQXCKWBBY-UHFFFAOYSA-N
XLogP5.11
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile with MolForge

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Related Compounds

[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-2-yl)methanone
CID 59605138
[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
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604710
[1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605111
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone
CID 59604250
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
(2,4-dichloro-5-fluorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68775046
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68772494
(4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604820
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-propylbenzamide
CID 59604312
(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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile?
The IUPAC name of 2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile (CID 59604978) is 2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile.
What is the SMILES notation for 2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile?
The canonical SMILES for 2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5sccc5n3CC#N)CCO4)cc2[nH]1.
What is the InChIKey of 2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile?
The InChIKey is PANHPDQXCKWBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c1-16-28-20-4-2-18(13-21(20)29-16)17-3-5-24-19(12-17)15-30(9-10-33-24)26(32)23-14-25-22(6-11-34-25)31(23)8-7-27/h2-6,11-14H,8-10,15H2,1H3,(H,28,29).
What are the key properties of 2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile?
2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile has a molecular weight of 467.55 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile is sourced from PubChem (CID 59604978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).