3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid

C22H23IN4O6S3 — CID 87692460

About 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid

3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid (PubChem CID 87692460) has the molecular formula C22H23IN4O6S3 and a molecular weight of 662.55 g/mol. Its IUPAC name is 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid
• PubChem CID: 87692460
• Molecular Formula: C22H23IN4O6S3
• Molecular Weight: 662.55 g/mol
• Exact Mass: 661.98
• IUPAC Name: 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid
• SMILES: CN1C(=O)C(=CC=CC2c3ccc4c(c3)SC(N4CCCS(=O)(=O)O)N2C(=O)CI)C(=O)N(C)C1=S
• InChI: InChI=1S/C22H23IN4O6S3/c1-24-19(29)14(20(30)25(2)21(24)34)5-3-6-15-13-7-8-16-17(11-13)35-22(27(15)18(28)12-23)26(16)9-4-10-36(31,32)33/h3,5-8,11,15,22H,4,9-10,12H2,1-2H3,(H,31,32,33)
• InChIKey: FDPQVTWLXRJQAY-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.55
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid (CID 87692460) is 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid is CN1C(=O)C(=CC=CC2c3ccc4c(c3)SC(N4CCCS(=O)(=O)O)N2C(=O)CI)C(=O)N(C)C1=S.

What is the InChIKey of 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid?

The InChIKey is FDPQVTWLXRJQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN4O6S3/c1-24-19(29)14(20(30)25(2)21(24)34)5-3-6-15-13-7-8-16-17(11-13)35-22(27(15)18(28)12-23)26(16)9-4-10-36(31,32)33/h3,5-8,11,15,22H,4,9-10,12H2,1-2H3,(H,31,32,33).

What are the key properties of 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid?

3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid has a molecular weight of 662.55 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-[3-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-enyl]-10-(2-iodoacetyl)-9-thia-2,10-diazatricyclo[4.3.2.03,8]undeca-3(8),4,6-trien-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87692460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).