11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid

C15H11NO5S2 — CID 2997745

IUPAC11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid
SMILESCC1(C(=O)O)Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C21
InChIInChI=1S/C15H11NO5S2/c1-15(13(18)19)9-8(10-11(23-15)16-14(20)22-10)6-4-2-3-5-7(6)21-12(9)17/h2-5,8-9H,1H3,(H,16,20)(H,18,19)
InChIKeyGKMFAZBTYIJNJF-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.05
Rot. Bonds1

About 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid

11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid (PubChem CID 2997745) has the molecular formula C15H11NO5S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid
PubChem CID2997745
Molecular FormulaC15H11NO5S2
Molecular Weight349.39 g/mol
Exact Mass349.01
IUPAC Name11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid
SMILESCC1(C(=O)O)Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C21
InChIInChI=1S/C15H11NO5S2/c1-15(13(18)19)9-8(10-11(23-15)16-14(20)22-10)6-4-2-3-5-7(6)21-12(9)17/h2-5,8-9H,1H3,(H,16,20)(H,18,19)
InChIKeyGKMFAZBTYIJNJF-UHFFFAOYSA-N
XLogP2.05
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid with MolForge

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Related Compounds

ethyl (1R,10S,11R)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 99796400
(1R,10R,11R)-N-(4-fluorophenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 35581437
(1R,10S,11S)-N-(4-fluorophenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 51680062
(1S,10S,11S)-N-(2-methylphenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 51680054
(1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
CID 6988867
ethyl 15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 75465161
(1R,10S,11S)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 11888093
(1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 6562201
(1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
CID 698042
4-methoxycarbonyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 4969913
2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide
CID 43842457
(1S,10S,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874631

Frequently Asked Questions

What is the IUPAC name of 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid?
The IUPAC name of 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid (CID 2997745) is 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid.
What is the SMILES notation for 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid?
The canonical SMILES for 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid is CC1(C(=O)O)Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C21.
What is the InChIKey of 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid?
The InChIKey is GKMFAZBTYIJNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S2/c1-15(13(18)19)9-8(10-11(23-15)16-14(20)22-10)6-4-2-3-5-7(6)21-12(9)17/h2-5,8-9H,1H3,(H,16,20)(H,18,19).
What are the key properties of 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid?
11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylic acid is sourced from PubChem (CID 2997745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).