5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile

C14H10N4S — CID 101135975

IUPAC5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile
SMILESCC1=NC(C#N)=C(C#N)N=C(/C=C/c2cccs2)C1
InChIInChI=1S/C14H10N4S/c1-10-7-11(4-5-12-3-2-6-19-12)18-14(9-16)13(8-15)17-10/h2-6H,7H2,1H3/b5-4+
InChIKeyADYGDTXDORWRGN-SNAWJCMRSA-N
MW266.33 g/mol
LogP3.33
Rot. Bonds2

About 5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile

5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile (PubChem CID 101135975) has the molecular formula C14H10N4S and a molecular weight of 266.33 g/mol. Its IUPAC name is 5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile.

Molecular Properties

Compound Name5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile
PubChem CID101135975
Molecular FormulaC14H10N4S
Molecular Weight266.33 g/mol
Exact Mass266.06
IUPAC Name5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile
SMILESCC1=NC(C#N)=C(C#N)N=C(/C=C/c2cccs2)C1
InChIInChI=1S/C14H10N4S/c1-10-7-11(4-5-12-3-2-6-19-12)18-14(9-16)13(8-15)17-10/h2-6H,7H2,1H3/b5-4+
InChIKeyADYGDTXDORWRGN-SNAWJCMRSA-N
XLogP3.33
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile?
The IUPAC name of 5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile (CID 101135975) is 5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile.
What is the SMILES notation for 5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile?
The canonical SMILES for 5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile is CC1=NC(C#N)=C(C#N)N=C(/C=C/c2cccs2)C1.
What is the InChIKey of 5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile?
The InChIKey is ADYGDTXDORWRGN-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H10N4S/c1-10-7-11(4-5-12-3-2-6-19-12)18-14(9-16)13(8-15)17-10/h2-6H,7H2,1H3/b5-4+.
What are the key properties of 5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile?
5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile has a molecular weight of 266.33 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile is sourced from PubChem (CID 101135975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).