ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate

C37H28ClN3O4S — CID 126101639

About ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate

ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate (PubChem CID 126101639) has the molecular formula C37H28ClN3O4S and a molecular weight of 646.17 g/mol. Its IUPAC name is ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
• PubChem CID: 126101639
• Molecular Formula: C37H28ClN3O4S
• Molecular Weight: 646.17 g/mol
• Exact Mass: 645.15
• IUPAC Name: ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)NC(=S)N(c4cccc(Cl)c4C)C3=O)c2-c2ccccc2)cc1
• InChI: InChI=1S/C37H28ClN3O4S/c1-3-45-36(44)26-17-19-28(20-18-26)40-32(24-11-6-4-7-12-24)22-27(33(40)25-13-8-5-9-14-25)21-29-34(42)39-37(46)41(35(29)43)31-16-10-15-30(38)23(31)2/h4-22H,3H2,1-2H3,(H,39,42,46)/b29-21-
• InChIKey: BUSQPROOEMBVPZ-ANYBSYGZSA-N
• XLogP: 7.78
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.17
LogP ≤ 5	7.78
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate (CID 126101639) is ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)NC(=S)N(c4cccc(Cl)c4C)C3=O)c2-c2ccccc2)cc1.

What is the InChIKey of ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The InChIKey is BUSQPROOEMBVPZ-ANYBSYGZSA-N. The full InChI is InChI=1S/C37H28ClN3O4S/c1-3-45-36(44)26-17-19-28(20-18-26)40-32(24-11-6-4-7-12-24)22-27(33(40)25-13-8-5-9-14-25)21-29-34(42)39-37(46)41(35(29)43)31-16-10-15-30(38)23(31)2/h4-22H,3H2,1-2H3,(H,39,42,46)/b29-21-.

What are the key properties of ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate?

ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate has a molecular weight of 646.17 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126101639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).