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

C16H13NO5S2 — CID 99796400

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@H]2c3ccccc3OC(=O)[C@H]21
InChIInChI=1S/C16H13NO5S2/c1-2-21-15(19)12-10-9(11-13(23-12)17-16(20)24-11)7-5-3-4-6-8(7)22-14(10)18/h3-6,9-10,12H,2H2,1H3,(H,17,20)/t9-,10+,12+/m0/s1
InChIKeyHDHIZXDDRJMVJT-HOSYDEDBSA-N
MW363.42 g/mol
LogP2.14
Rot. Bonds2

About 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

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 (PubChem CID 99796400) has the molecular formula C16H13NO5S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID99796400
Molecular FormulaC16H13NO5S2
Molecular Weight363.42 g/mol
Exact Mass363.02
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@H]2c3ccccc3OC(=O)[C@H]21
InChIInChI=1S/C16H13NO5S2/c1-2-21-15(19)12-10-9(11-13(23-12)17-16(20)24-11)7-5-3-4-6-8(7)22-14(10)18/h3-6,9-10,12H,2H2,1H3,(H,17,20)/t9-,10+,12+/m0/s1
InChIKeyHDHIZXDDRJMVJT-HOSYDEDBSA-N
XLogP2.14
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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)-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
(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
(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
(1R,10R,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 11874634
(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
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
diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 124711209
(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-carboxylate
CID 6562200
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1Sc2[nH]c(=O)sc2[C@H]2c3ccccc3OC(=O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is HDHIZXDDRJMVJT-HOSYDEDBSA-N. The full InChI is InChI=1S/C16H13NO5S2/c1-2-21-15(19)12-10-9(11-13(23-12)17-16(20)24-11)7-5-3-4-6-8(7)22-14(10)18/h3-6,9-10,12H,2H2,1H3,(H,17,20)/t9-,10+,12+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 363.42 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99796400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).