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

C37H29N3O5S — CID 4241642

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

ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate (PubChem CID 4241642) has the molecular formula C37H29N3O5S and a molecular weight of 627.72 g/mol. Its IUPAC name is ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
• PubChem CID: 4241642
• Molecular Formula: C37H29N3O5S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.18
• IUPAC Name: ethyl 4-[3-[[1-(4-methoxyphenyl)-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=C3C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)c2-c2ccccc2)cc1
• InChI: InChI=1S/C37H29N3O5S/c1-3-45-36(43)26-14-16-28(17-15-26)39-32(24-10-6-4-7-11-24)23-27(33(39)25-12-8-5-9-13-25)22-31-34(41)38-37(46)40(35(31)42)29-18-20-30(44-2)21-19-29/h4-23H,3H2,1-2H3,(H,38,41,46)
• InChIKey: GSRIOCZKNDUHIT-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	6.83
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 ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate (CID 4241642) is ethyl 4-[3-[[1-(4-methoxyphenyl)-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-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[[1-(4-methoxyphenyl)-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=C3C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)c2-c2ccccc2)cc1.

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

The InChIKey is GSRIOCZKNDUHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O5S/c1-3-45-36(43)26-14-16-28(17-15-26)39-32(24-10-6-4-7-11-24)23-27(33(39)25-12-8-5-9-13-25)22-31-34(41)38-37(46)40(35(31)42)29-18-20-30(44-2)21-19-29/h4-23H,3H2,1-2H3,(H,38,41,46).

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

ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate has a molecular weight of 627.72 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 4241642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).