1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile

C23H17N3O2S2 — CID 11339440

IUPAC1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2
InChIInChI=1S/C23H17N3O2S2/c1-26-16(13-24)7-9-19(26)15-6-8-18-17(12-15)23(20-4-2-10-29-20,21-5-3-11-30-21)28-14-22(27)25-18/h2-12H,14H2,1H3,(H,25,27)
InChIKeyLHEMFJILFRTVQP-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.95
Rot. Bonds3

About 1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile

1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile (PubChem CID 11339440) has the molecular formula C23H17N3O2S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
PubChem CID11339440
Molecular FormulaC23H17N3O2S2
Molecular Weight431.54 g/mol
Exact Mass431.08
IUPAC Name1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2
InChIInChI=1S/C23H17N3O2S2/c1-26-16(13-24)7-9-19(26)15-6-8-18-17(12-15)23(20-4-2-10-29-20,21-5-3-11-30-21)28-14-22(27)25-18/h2-12H,14H2,1H3,(H,25,27)
InChIKeyLHEMFJILFRTVQP-UHFFFAOYSA-N
XLogP4.95
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile (CID 11339440) is 1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2.
What is the InChIKey of 1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
The InChIKey is LHEMFJILFRTVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S2/c1-26-16(13-24)7-9-19(26)15-6-8-18-17(12-15)23(20-4-2-10-29-20,21-5-3-11-30-21)28-14-22(27)25-18/h2-12H,14H2,1H3,(H,25,27).
What are the key properties of 1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile?
1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile has a molecular weight of 431.54 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 11339440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).