2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C28H25ClN4O2S2 — CID 4988589

About 2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 4988589) has the molecular formula C28H25ClN4O2S2 and a molecular weight of 549.12 g/mol. Its IUPAC name is 2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 4988589
• Molecular Formula: C28H25ClN4O2S2
• Molecular Weight: 549.12 g/mol
• Exact Mass: 548.11
• IUPAC Name: 2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCN1C(=O)C(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)N(c2ccc(Cl)cc2)C1=S
• InChI: InChI=1S/C28H25ClN4O2S2/c1-4-31-25(34)22(26(35)33(28(31)36)20-11-9-19(29)10-12-20)14-18-13-16(2)32(17(18)3)27-23(15-30)21-7-5-6-8-24(21)37-27/h9-14H,4-8H2,1-3H3
• InChIKey: YXSIVYPOBQCTRY-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 69.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.12
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 4988589) is 2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCN1C(=O)C(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)N(c2ccc(Cl)cc2)C1=S.

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

The InChIKey is YXSIVYPOBQCTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2S2/c1-4-31-25(34)22(26(35)33(28(31)36)20-11-9-19(29)10-12-20)14-18-13-16(2)32(17(18)3)27-23(15-30)21-7-5-6-8-24(21)37-27/h9-14H,4-8H2,1-3H3.

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

2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 549.12 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-(4-chlorophenyl)-3-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 4988589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).