O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate

C26H26N4O5S — CID 166457536

IUPACO-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=S)N(C)C)ccc32)cc1
InChIInChI=1S/C26H26N4O5S/c1-15(31)16-6-8-17(9-7-16)29-23(32)28-13-12-20-22(30(28)24(29)33)19-11-10-18(34-25(36)27(4)5)14-21(19)35-26(20,2)3/h6-12,14,22H,13H2,1-5H3
InChIKeyIMAPKPSFWPNWKF-UHFFFAOYSA-N
MW506.58 g/mol
LogP2.93
Rot. Bonds3

About O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate

O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate (PubChem CID 166457536) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate
PubChem CID166457536
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC NameO-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate
SMILESCC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=S)N(C)C)ccc32)cc1
InChIInChI=1S/C26H26N4O5S/c1-15(31)16-6-8-17(9-7-16)29-23(32)28-13-12-20-22(30(28)24(29)33)19-11-10-18(34-25(36)27(4)5)14-21(19)35-26(20,2)3/h6-12,14,22H,13H2,1-5H3
InChIKeyIMAPKPSFWPNWKF-UHFFFAOYSA-N
XLogP2.93
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate (CID 166457536) is O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=S)N(C)C)ccc32)cc1.
What is the InChIKey of O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate?
The InChIKey is IMAPKPSFWPNWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-15(31)16-6-8-17(9-7-16)29-23(32)28-13-12-20-22(30(28)24(29)33)19-11-10-18(34-25(36)27(4)5)14-21(19)35-26(20,2)3/h6-12,14,22H,13H2,1-5H3.
What are the key properties of O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate?
O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate has a molecular weight of 506.58 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 166457536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).