(4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

C21H23N3O2S — CID 92716931

IUPAC(4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCC[C@@H]1Nc2c(sc3nc(C)cc(COC)c23)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-4-16-23-18-17-15(12-26-3)10-13(2)22-20(17)27-19(18)21(25)24(16)11-14-8-6-5-7-9-14/h5-10,16,23H,4,11-12H2,1-3H3/t16-/m1/s1
InChIKeyYIBVVISFNDVQHW-MRXNPFEDSA-N
MW381.50 g/mol
LogP4.56
Rot. Bonds5

About (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

(4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (PubChem CID 92716931) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.

Molecular Properties

Compound Name(4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
PubChem CID92716931
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCC[C@@H]1Nc2c(sc3nc(C)cc(COC)c23)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-4-16-23-18-17-15(12-26-3)10-13(2)22-20(17)27-19(18)21(25)24(16)11-14-8-6-5-7-9-14/h5-10,16,23H,4,11-12H2,1-3H3/t16-/m1/s1
InChIKeyYIBVVISFNDVQHW-MRXNPFEDSA-N
XLogP4.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The IUPAC name of (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (CID 92716931) is (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.
What is the SMILES notation for (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The canonical SMILES for (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is CC[C@@H]1Nc2c(sc3nc(C)cc(COC)c23)C(=O)N1Cc1ccccc1.
What is the InChIKey of (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The InChIKey is YIBVVISFNDVQHW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-16-23-18-17-15(12-26-3)10-13(2)22-20(17)27-19(18)21(25)24(16)11-14-8-6-5-7-9-14/h5-10,16,23H,4,11-12H2,1-3H3/t16-/m1/s1.
What are the key properties of (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
(4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one has a molecular weight of 381.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is sourced from PubChem (CID 92716931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).