methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate

C26H20N2O7S — CID 58883598

IUPACmethyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
SMILESCOC(=O)c1c2c3c(c(Nc4ccc(C)cc4SOOO)ccc3n(C)c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C26H20N2O7S/c1-13-8-9-16(19(12-13)36-35-34-32)27-17-10-11-18-22-20(23(26(31)33-3)25(30)28(18)2)14-6-4-5-7-15(14)24(29)21(17)22/h4-12,27,32H,1-3H3
InChIKeyGYOLGOSVXJHDKM-UHFFFAOYSA-N
MW504.52 g/mol
LogP5.02
Rot. Bonds6

About methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate

methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate (PubChem CID 58883598) has the molecular formula C26H20N2O7S and a molecular weight of 504.52 g/mol. Its IUPAC name is methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate.

Molecular Properties

Compound Namemethyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
PubChem CID58883598
Molecular FormulaC26H20N2O7S
Molecular Weight504.52 g/mol
Exact Mass504.10
IUPAC Namemethyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
SMILESCOC(=O)c1c2c3c(c(Nc4ccc(C)cc4SOOO)ccc3n(C)c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C26H20N2O7S/c1-13-8-9-16(19(12-13)36-35-34-32)27-17-10-11-18-22-20(23(26(31)33-3)25(30)28(18)2)14-6-4-5-7-15(14)24(29)21(17)22/h4-12,27,32H,1-3H3
InChIKeyGYOLGOSVXJHDKM-UHFFFAOYSA-N
XLogP5.02
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
The IUPAC name of methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate (CID 58883598) is methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate.
What is the SMILES notation for methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
The canonical SMILES for methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate is COC(=O)c1c2c3c(c(Nc4ccc(C)cc4SOOO)ccc3n(C)c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
The InChIKey is GYOLGOSVXJHDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7S/c1-13-8-9-16(19(12-13)36-35-34-32)27-17-10-11-18-22-20(23(26(31)33-3)25(30)28(18)2)14-6-4-5-7-15(14)24(29)21(17)22/h4-12,27,32H,1-3H3.
What are the key properties of methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate has a molecular weight of 504.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate is sourced from PubChem (CID 58883598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).