10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

C20H18N2O5S — CID 54734235

IUPAC10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCOc1cc2c3c(c1)c(O)c(C(=O)N(C)c1ccccc1)c(=O)n3CCS2=O
InChIInChI=1S/C20H18N2O5S/c1-21(12-6-4-3-5-7-12)19(24)16-18(23)14-10-13(27-2)11-15-17(14)22(20(16)25)8-9-28(15)26/h3-7,10-11,23H,8-9H2,1-2H3
InChIKeyZZTLNXJVNJOXKZ-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.11
Rot. Bonds3

About 10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (PubChem CID 54734235) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.

Molecular Properties

Compound Name10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
PubChem CID54734235
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCOc1cc2c3c(c1)c(O)c(C(=O)N(C)c1ccccc1)c(=O)n3CCS2=O
InChIInChI=1S/C20H18N2O5S/c1-21(12-6-4-3-5-7-12)19(24)16-18(23)14-10-13(27-2)11-15-17(14)22(20(16)25)8-9-28(15)26/h3-7,10-11,23H,8-9H2,1-2H3
InChIKeyZZTLNXJVNJOXKZ-UHFFFAOYSA-N
XLogP2.11
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The IUPAC name of 10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (CID 54734235) is 10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.
What is the SMILES notation for 10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The canonical SMILES for 10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is COc1cc2c3c(c1)c(O)c(C(=O)N(C)c1ccccc1)c(=O)n3CCS2=O.
What is the InChIKey of 10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The InChIKey is ZZTLNXJVNJOXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-21(12-6-4-3-5-7-12)19(24)16-18(23)14-10-13(27-2)11-15-17(14)22(20(16)25)8-9-28(15)26/h3-7,10-11,23H,8-9H2,1-2H3.
What are the key properties of 10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-7-methoxy-N-methyl-4,12-dioxo-N-phenyl-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is sourced from PubChem (CID 54734235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).