2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile

C14H11N3OS2 — CID 862845

IUPAC2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile
SMILESCc1cc2c(s1)N(CC#N)C(=O)CN=C2c1cccs1
InChIInChI=1S/C14H11N3OS2/c1-9-7-10-13(11-3-2-6-19-11)16-8-12(18)17(5-4-15)14(10)20-9/h2-3,6-7H,5,8H2,1H3
InChIKeyYUOKFMNQHFJLQE-UHFFFAOYSA-N
MW301.40 g/mol
LogP2.83
Rot. Bonds2

About 2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile

2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile (PubChem CID 862845) has the molecular formula C14H11N3OS2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile
PubChem CID862845
Molecular FormulaC14H11N3OS2
Molecular Weight301.40 g/mol
Exact Mass301.03
IUPAC Name2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile
SMILESCc1cc2c(s1)N(CC#N)C(=O)CN=C2c1cccs1
InChIInChI=1S/C14H11N3OS2/c1-9-7-10-13(11-3-2-6-19-11)16-8-12(18)17(5-4-15)14(10)20-9/h2-3,6-7H,5,8H2,1H3
InChIKeyYUOKFMNQHFJLQE-UHFFFAOYSA-N
XLogP2.83
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile?
The IUPAC name of 2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile (CID 862845) is 2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile.
What is the SMILES notation for 2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile?
The canonical SMILES for 2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile is Cc1cc2c(s1)N(CC#N)C(=O)CN=C2c1cccs1.
What is the InChIKey of 2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile?
The InChIKey is YUOKFMNQHFJLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS2/c1-9-7-10-13(11-3-2-6-19-11)16-8-12(18)17(5-4-15)14(10)20-9/h2-3,6-7H,5,8H2,1H3.
What are the key properties of 2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile?
2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile has a molecular weight of 301.40 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2-oxo-5-thiophen-2-yl-3H-thieno[2,3-e][1,4]diazepin-1-yl)acetonitrile is sourced from PubChem (CID 862845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).