methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

C25H21Cl2N3O4S2 — CID 126211963

About methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 126211963) has the molecular formula C25H21Cl2N3O4S2 and a molecular weight of 562.50 g/mol. Its IUPAC name is methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 126211963
• Molecular Formula: C25H21Cl2N3O4S2
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.04
• IUPAC Name: methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)c2C)sc(C)c1C
• InChI: InChI=1S/C25H21Cl2N3O4S2/c1-11-9-15(13(3)29(11)23-19(24(33)34-5)12(2)14(4)36-23)10-16-21(31)28-25(35)30(22(16)32)18-8-6-7-17(26)20(18)27/h6-10H,1-5H3,(H,28,31,35)/b16-10+
• InChIKey: JVISFIQJOQJDKZ-MHWRWJLKSA-N
• XLogP: 5.70
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (CID 126211963) is methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)c2C)sc(C)c1C.

What is the InChIKey of methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is JVISFIQJOQJDKZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4S2/c1-11-9-15(13(3)29(11)23-19(24(33)34-5)12(2)14(4)36-23)10-16-21(31)28-25(35)30(22(16)32)18-8-6-7-17(26)20(18)27/h6-10H,1-5H3,(H,28,31,35)/b16-10+.

What are the key properties of methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?

methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 562.50 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 126211963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).