4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid

C30H20N2O9S3 — CID 143684082

About 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid

4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid (PubChem CID 143684082) has the molecular formula C30H20N2O9S3 and a molecular weight of 648.70 g/mol. Its IUPAC name is 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid
• PubChem CID: 143684082
• Molecular Formula: C30H20N2O9S3
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.03
• IUPAC Name: 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid
• SMILES: Cn1c(=O)c(C(=O)c2cccc(S)c2)c2c3c(c(Nc4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C30H20N2O9S3/c1-32-22-12-11-21(31-20-10-9-17(43(36,37)38)14-23(20)44(39,40)41)25-26(22)24(18-7-2-3-8-19(18)29(25)34)27(30(32)35)28(33)15-5-4-6-16(42)13-15/h2-14,31,42H,1H3,(H,36,37,38)(H,39,40,41)
• InChIKey: UFARDQLPBLYOKA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 176.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.70
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?

The IUPAC name of 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid (CID 143684082) is 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?

The canonical SMILES for 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid is Cn1c(=O)c(C(=O)c2cccc(S)c2)c2c3c(c(Nc4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?

The InChIKey is UFARDQLPBLYOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O9S3/c1-32-22-12-11-21(31-20-10-9-17(43(36,37)38)14-23(20)44(39,40)41)25-26(22)24(18-7-2-3-8-19(18)29(25)34)27(30(32)35)28(33)15-5-4-6-16(42)13-15/h2-14,31,42H,1H3,(H,36,37,38)(H,39,40,41).

What are the key properties of 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?

4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid has a molecular weight of 648.70 g/mol, XLogP of 4.51, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[14-methyl-8,15-dioxo-16-(3-sulfanylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid is sourced from PubChem (CID 143684082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).