N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide

C21H17ClN2O3S2 — CID 3438027

IUPACN-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide
SMILESO=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3S2/c22-13-5-7-14(8-6-13)23-17(25)9-24-20-19(29-21(24)26)18-12(11-28-20)10-27-16-4-2-1-3-15(16)18/h1-8,12,18H,9-11H2,(H,23,25)
InChIKeyAXMUZOGKCAITPG-UHFFFAOYSA-N
MW444.97 g/mol
LogP4.45
Rot. Bonds3

About N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide

N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide (PubChem CID 3438027) has the molecular formula C21H17ClN2O3S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide
PubChem CID3438027
Molecular FormulaC21H17ClN2O3S2
Molecular Weight444.97 g/mol
Exact Mass444.04
IUPAC NameN-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide
SMILESO=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3S2/c22-13-5-7-14(8-6-13)23-17(25)9-24-20-19(29-21(24)26)18-12(11-28-20)10-27-16-4-2-1-3-15(16)18/h1-8,12,18H,9-11H2,(H,23,25)
InChIKeyAXMUZOGKCAITPG-UHFFFAOYSA-N
XLogP4.45
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide
CID 155907401
(1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
CID 39840272
N-(2-methylphenyl)-2-[(1R,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide
CID 2045040
N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide
CID 51859410
3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide
CID 51859416
N-(4-chlorophenyl)-2-[(1R,10S)-10-methyl-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide
CID 41180343
3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile
CID 43842498
2-[(1S,10S)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)acetamide
CID 27317358
N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 19249923
ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate
CID 25371812
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 124710907
N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16558254

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide (CID 3438027) is N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide is O=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide?
The InChIKey is AXMUZOGKCAITPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S2/c22-13-5-7-14(8-6-13)23-17(25)9-24-20-19(29-21(24)26)18-12(11-28-20)10-27-16-4-2-1-3-15(16)18/h1-8,12,18H,9-11H2,(H,23,25).
What are the key properties of N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide?
N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide has a molecular weight of 444.97 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide is sourced from PubChem (CID 3438027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).