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

C28H21FN4O4S — CID 126177853

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

N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126177853) has the molecular formula C28H21FN4O4S and a molecular weight of 528.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 126177853
• Molecular Formula: C28H21FN4O4S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.13
• IUPAC Name: N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: COc1ccccc1N1C(=O)/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)NC1=S
• InChI: InChI=1S/C28H21FN4O4S/c1-37-24-9-5-4-8-23(24)33-27(36)21(26(35)31-28(33)38)14-17-15-32(22-7-3-2-6-20(17)22)16-25(34)30-19-12-10-18(29)11-13-19/h2-15H,16H2,1H3,(H,30,34)(H,31,35,38)/b21-14+
• InChIKey: AARDLWPVHSAVGP-KGENOOAVSA-N
• XLogP: 4.26
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.26
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 N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (CID 126177853) is N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is COc1ccccc1N1C(=O)/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)NC1=S.

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

The InChIKey is AARDLWPVHSAVGP-KGENOOAVSA-N. The full InChI is InChI=1S/C28H21FN4O4S/c1-37-24-9-5-4-8-23(24)33-27(36)21(26(35)31-28(33)38)14-17-15-32(22-7-3-2-6-20(17)22)16-25(34)30-19-12-10-18(29)11-13-19/h2-15H,16H2,1H3,(H,30,34)(H,31,35,38)/b21-14+.

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

N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 528.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126177853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).