2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

C29H24N4O5S — CID 126099215

About 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (PubChem CID 126099215) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
• PubChem CID: 126099215
• Molecular Formula: C29H24N4O5S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.15
• IUPAC Name: 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
• SMILES: COc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)C(=O)NC2=S)c(OC)c1
• InChI: InChI=1S/C29H24N4O5S/c1-37-20-12-13-24(25(15-20)38-2)33-28(36)22(27(35)31-29(33)39)14-18-16-32(23-11-7-6-10-21(18)23)17-26(34)30-19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,30,34)(H,31,35,39)/b22-14+
• InChIKey: ZXBYCNUYZUVEFJ-HYARGMPZSA-N
• XLogP: 4.13
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (CID 126099215) is 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is COc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)C(=O)NC2=S)c(OC)c1.

What is the InChIKey of 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?

The InChIKey is ZXBYCNUYZUVEFJ-HYARGMPZSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-37-20-12-13-24(25(15-20)38-2)33-28(36)22(27(35)31-29(33)39)14-18-16-32(23-11-7-6-10-21(18)23)17-26(34)30-19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,30,34)(H,31,35,39)/b22-14+.

What are the key properties of 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?

2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 540.60 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-(2,4-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 126099215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).