S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate

C21H21N3O4S — CID 170666575

IUPACS-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate
SMILESCOc1c2n(ccc1=O)N1[C@H](c3ccccc3)C=C[C@H](SC(C)=O)[C@H]1N(C)C2=O
InChIInChI=1S/C21H21N3O4S/c1-13(25)29-17-10-9-15(14-7-5-4-6-8-14)24-20(17)22(2)21(27)18-19(28-3)16(26)11-12-23(18)24/h4-12,15,17,20H,1-3H3/t15-,17-,20-/m0/s1
InChIKeyVMJOKMQGKXZRLY-KNBMTAEXSA-N
MW411.48 g/mol
LogP2.17
Rot. Bonds3

About S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate

S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate (PubChem CID 170666575) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate
PubChem CID170666575
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameS-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate
SMILESCOc1c2n(ccc1=O)N1[C@H](c3ccccc3)C=C[C@H](SC(C)=O)[C@H]1N(C)C2=O
InChIInChI=1S/C21H21N3O4S/c1-13(25)29-17-10-9-15(14-7-5-4-6-8-14)24-20(17)22(2)21(27)18-19(28-3)16(26)11-12-23(18)24/h4-12,15,17,20H,1-3H3/t15-,17-,20-/m0/s1
InChIKeyVMJOKMQGKXZRLY-KNBMTAEXSA-N
XLogP2.17
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate?
The IUPAC name of S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate (CID 170666575) is S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate.
What is the SMILES notation for S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate?
The canonical SMILES for S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate is COc1c2n(ccc1=O)N1[C@H](c3ccccc3)C=C[C@H](SC(C)=O)[C@H]1N(C)C2=O.
What is the InChIKey of S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate?
The InChIKey is VMJOKMQGKXZRLY-KNBMTAEXSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13(25)29-17-10-9-15(14-7-5-4-6-8-14)24-20(17)22(2)21(27)18-19(28-3)16(26)11-12-23(18)24/h4-12,15,17,20H,1-3H3/t15-,17-,20-/m0/s1.
What are the key properties of S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate?
S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate has a molecular weight of 411.48 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate is sourced from PubChem (CID 170666575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).