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

C26H27N5O2S — CID 20896927

IUPAC2-(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
SMILESCCSc1nn(CC(=O)Nc2ccccc2)c2nc3c(c(=O)n12)C(C)(CC)Cc1ccccc1-3
InChIInChI=1S/C26H27N5O2S/c1-4-26(3)15-17-11-9-10-14-19(17)22-21(26)23(33)31-24(28-22)30(29-25(31)34-5-2)16-20(32)27-18-12-7-6-8-13-18/h6-14H,4-5,15-16H2,1-3H3,(H,27,32)
InChIKeyYRDBRXAPQUEUHR-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.53
Rot. Bonds6

About 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

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 (PubChem CID 20896927) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID20896927
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name2-(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
SMILESCCSc1nn(CC(=O)Nc2ccccc2)c2nc3c(c(=O)n12)C(C)(CC)Cc1ccccc1-3
InChIInChI=1S/C26H27N5O2S/c1-4-26(3)15-17-11-9-10-14-19(17)22-21(26)23(33)31-24(28-22)30(29-25(31)34-5-2)16-20(32)27-18-12-7-6-8-13-18/h6-14H,4-5,15-16H2,1-3H3,(H,27,32)
InChIKeyYRDBRXAPQUEUHR-UHFFFAOYSA-N
XLogP4.53
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
(9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 51551075
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
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
2-[(9-ethyl-9,15-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-methoxyphenyl)acetamide
CID 20896973
ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-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 45133228
ethyl 2-[[(9S)-15-benzyl-9-ethyl-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-13-yl]sulfanyl]acetate
CID 51551205
(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
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
13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 45133189

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSc1nn(CC(=O)Nc2ccccc2)c2nc3c(c(=O)n12)C(C)(CC)Cc1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is YRDBRXAPQUEUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-4-26(3)15-17-11-9-10-14-19(17)22-21(26)23(33)31-24(28-22)30(29-25(31)34-5-2)16-20(32)27-18-12-7-6-8-13-18/h6-14H,4-5,15-16H2,1-3H3,(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 473.60 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20896927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).