2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile

C26H12N4S3 — CID 142406973

About 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile

2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile (PubChem CID 142406973) has the molecular formula C26H12N4S3 and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile
• PubChem CID: 142406973
• Molecular Formula: C26H12N4S3
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.02
• IUPAC Name: 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile
• SMILES: N#Cc1ccc2cc(-c3c4cscc4c(-c4cc5ccc(C#N)cc5s4)c4[nH][nH]c34)sc2c1
• InChI: InChI=1S/C26H12N4S3/c27-9-13-1-3-15-7-21(32-19(15)5-13)23-17-11-31-12-18(17)24(26-25(23)29-30-26)22-8-16-4-2-14(10-28)6-20(16)33-22/h1-8,11-12,29-30H
• InChIKey: KEKIKZMWFSAMKO-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 79.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile?

The IUPAC name of 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile (CID 142406973) is 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile.

What is the SMILES notation for 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile?

The canonical SMILES for 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile is N#Cc1ccc2cc(-c3c4cscc4c(-c4cc5ccc(C#N)cc5s4)c4[nH][nH]c34)sc2c1.

What is the InChIKey of 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile?

The InChIKey is KEKIKZMWFSAMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N4S3/c27-9-13-1-3-15-7-21(32-19(15)5-13)23-17-11-31-12-18(17)24(26-25(23)29-30-26)22-8-16-4-2-14(10-28)6-20(16)33-22/h1-8,11-12,29-30H.

What are the key properties of 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile?

2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile has a molecular weight of 476.61 g/mol, XLogP of 8.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(6-cyano-1-benzothiophen-2-yl)-10-thia-4,5-diazatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 142406973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).