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

C22H20N2O3S2 — CID 2045040

IUPACN-(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
SMILESCc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@H]1CS2
InChIInChI=1S/C22H20N2O3S2/c1-13-6-2-4-8-16(13)23-18(25)10-24-21-20(29-22(24)26)19-14(12-28-21)11-27-17-9-5-3-7-15(17)19/h2-9,14,19H,10-12H2,1H3,(H,23,25)/t14-,19+/m0/s1
InChIKeyFFBZTKPCJKOEFF-IFXJQAMLSA-N
MW424.55 g/mol
LogP4.10
Rot. Bonds3

About 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

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 (PubChem CID 2045040) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID2045040
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC NameN-(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
SMILESCc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@H]1CS2
InChIInChI=1S/C22H20N2O3S2/c1-13-6-2-4-8-16(13)23-18(25)10-24-21-20(29-22(24)26)19-14(12-28-21)11-27-17-9-5-3-7-15(17)19/h2-9,14,19H,10-12H2,1H3,(H,23,25)/t14-,19+/m0/s1
InChIKeyFFBZTKPCJKOEFF-IFXJQAMLSA-N
XLogP4.10
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.10
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
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
(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-(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-(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
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
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-(2-methylphenyl)acetamide
CID 124711203
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
2-[11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 43848887
N-(2-methylphenyl)-2-[(9S)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 16636699
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@H]1CS2.
What is the InChIKey of 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?
The InChIKey is FFBZTKPCJKOEFF-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-13-6-2-4-8-16(13)23-18(25)10-24-21-20(29-22(24)26)19-14(12-28-21)11-27-17-9-5-3-7-15(17)19/h2-9,14,19H,10-12H2,1H3,(H,23,25)/t14-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 424.55 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2045040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).