methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate

C21H17NO3S2 — CID 11920805

IUPACmethyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3Cc4ccccc4[C@H]23)cc1
InChIInChI=1S/C21H17NO3S2/c1-25-20(23)12-8-6-11(7-9-12)16-17-14-5-3-2-4-13(14)10-15(17)26-19-18(16)27-21(24)22-19/h2-9,15-17H,10H2,1H3,(H,22,24)/t15-,16-,17+/m1/s1
InChIKeyDBNZSTWAWLVZQS-ZACQAIPSSA-N
MW395.51 g/mol
LogP4.17
Rot. Bonds2

About methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate

methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate (PubChem CID 11920805) has the molecular formula C21H17NO3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate
PubChem CID11920805
Molecular FormulaC21H17NO3S2
Molecular Weight395.51 g/mol
Exact Mass395.06
IUPAC Namemethyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3Cc4ccccc4[C@H]23)cc1
InChIInChI=1S/C21H17NO3S2/c1-25-20(23)12-8-6-11(7-9-12)16-17-14-5-3-2-4-13(14)10-15(17)26-19-18(16)27-21(24)22-19/h2-9,15-17H,10H2,1H3,(H,22,24)/t15-,16-,17+/m1/s1
InChIKeyDBNZSTWAWLVZQS-ZACQAIPSSA-N
XLogP4.17
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(1R,2R,9R,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzoate
CID 99804178
methyl 4-(5,6-dicarbamoyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-7-yl)benzoate
CID 75465176
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
(1S,10S,11S)-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-carboxylate
CID 6592337
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
(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
methyl 7-(4-hydroxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 23884716
7-(4-methoxyphenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylate
CID 4193109
(5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
CID 51428425
(1S,2S,3R,4R,11S,13S,14S,15S,16S,23R)-4,16-bis(4-methoxyphenyl)-6,10,18,22-tetrathia-8,20-diazaheptacyclo[12.9.1.02,13.03,11.05,9.015,23.017,21]tetracosa-5(9),17(21)-diene-7,19-dione
CID 99671527
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561
(1S,8R,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 7066222

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate?
The IUPAC name of methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate (CID 11920805) is methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate?
The canonical SMILES for methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate is COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3Cc4ccccc4[C@H]23)cc1.
What is the InChIKey of methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate?
The InChIKey is DBNZSTWAWLVZQS-ZACQAIPSSA-N. The full InChI is InChI=1S/C21H17NO3S2/c1-25-20(23)12-8-6-11(7-9-12)16-17-14-5-3-2-4-13(14)10-15(17)26-19-18(16)27-21(24)22-19/h2-9,15-17H,10H2,1H3,(H,22,24)/t15-,16-,17+/m1/s1.
What are the key properties of methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate?
methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate has a molecular weight of 395.51 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,9R,16S)-13-oxo-10,14-dithia-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15)-tetraen-16-yl]benzoate is sourced from PubChem (CID 11920805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).