2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide

C26H27N5O2S — CID 45133195

IUPAC2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide
SMILESCCSc1nn(CC(=O)Nc2ccccc2C)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3
InChIInChI=1S/C26H27N5O2S/c1-5-34-25-29-30(15-20(32)27-19-13-9-6-10-16(19)2)24-28-22-18-12-8-7-11-17(18)14-26(3,4)21(22)23(33)31(24)25/h6-13H,5,14-15H2,1-4H3,(H,27,32)
InChIKeyUNQLMPJHWZPOQO-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.45
Rot. Bonds5

About 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide

2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide (PubChem CID 45133195) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide
PubChem CID45133195
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide
SMILESCCSc1nn(CC(=O)Nc2ccccc2C)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3
InChIInChI=1S/C26H27N5O2S/c1-5-34-25-29-30(15-20(32)27-19-13-9-6-10-16(19)2)24-28-22-18-12-8-7-11-17(18)14-26(3,4)21(22)23(33)31(24)25/h6-13H,5,14-15H2,1-4H3,(H,27,32)
InChIKeyUNQLMPJHWZPOQO-UHFFFAOYSA-N
XLogP4.45
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-(9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-phenylacetamide
CID 20896927
2-[(15-ethyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 45133294
N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide
CID 51551101
9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-15-propyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896958
15-ethyl-9,9-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896977
N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
CID 45133301
ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
CID 51551208
N-(4-chlorophenyl)-2-[(9S)-9-ethyl-9-methyl-13-methylsulfanyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide
CID 51551120
9,9-dimethyl-13-propan-2-ylsulfanyl-15-prop-2-enyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 45133252
2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide
CID 92500121
(9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 51551128
(9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 51551192

Frequently Asked Questions

What is the IUPAC name of 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide (CID 45133195) is 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide is CCSc1nn(CC(=O)Nc2ccccc2C)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3.
What is the InChIKey of 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide?
The InChIKey is UNQLMPJHWZPOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-5-34-25-29-30(15-20(32)27-19-13-9-6-10-16(19)2)24-28-22-18-12-8-7-11-17(18)14-26(3,4)21(22)23(33)31(24)25/h6-13H,5,14-15H2,1-4H3,(H,27,32).
What are the key properties of 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide?
2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide has a molecular weight of 473.60 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 45133195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).