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

C26H22ClN3O4S2 — CID 126389084

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

2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 126389084) has the molecular formula C26H22ClN3O4S2 and a molecular weight of 540.07 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 126389084
• Molecular Formula: C26H22ClN3O4S2
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.07
• IUPAC Name: 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C26H22ClN3O4S2/c1-13-10-15(14(2)29(13)24-21(25(33)34)18-8-3-4-9-20(18)36-24)11-19-22(31)28-26(35)30(23(19)32)17-7-5-6-16(27)12-17/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,33,34)(H,28,31,35)/b19-11+
• InChIKey: DBVKPIJGNHEZJH-YBFXNURJSA-N
• XLogP: 5.22
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
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-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 126389084) is 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2.

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

The InChIKey is DBVKPIJGNHEZJH-YBFXNURJSA-N. The full InChI is InChI=1S/C26H22ClN3O4S2/c1-13-10-15(14(2)29(13)24-21(25(33)34)18-8-3-4-9-20(18)36-24)11-19-22(31)28-26(35)30(23(19)32)17-7-5-6-16(27)12-17/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,33,34)(H,28,31,35)/b19-11+.

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

2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 540.07 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 126389084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).