3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile

C28H26N4O3S — CID 71834764

About 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile

3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile (PubChem CID 71834764) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
• PubChem CID: 71834764
• Molecular Formula: C28H26N4O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.17
• IUPAC Name: 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
• SMILES: Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4c(C#N)sc5c4CCCC5)c3C)C2=O)c1C
• InChI: InChI=1S/C28H26N4O3S/c1-15-8-7-10-22(17(15)3)32-27(34)21(26(33)30-28(32)35)13-19-12-16(2)31(18(19)4)25-20-9-5-6-11-23(20)36-24(25)14-29/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,30,33,35)
• InChIKey: ZUWNMHCFJSNHIQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 95.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?

The IUPAC name of 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile (CID 71834764) is 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile.

What is the SMILES notation for 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?

The canonical SMILES for 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile is Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4c(C#N)sc5c4CCCC5)c3C)C2=O)c1C.

What is the InChIKey of 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?

The InChIKey is ZUWNMHCFJSNHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-15-8-7-10-22(17(15)3)32-27(34)21(26(33)30-28(32)35)13-19-12-16(2)31(18(19)4)25-20-9-5-6-11-23(20)36-24(25)14-29/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,30,33,35).

What are the key properties of 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?

3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile has a molecular weight of 498.61 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 71834764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).