[4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate

C28H31N3O6S — CID 3761999

IUPAC[4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C3NC(=O)c4c(sc5c4CCN(C(C)C)C5)N3)cc2)cc(OC)c1OC
InChIInChI=1S/C28H31N3O6S/c1-15(2)31-11-10-19-22(14-31)38-27-23(19)26(32)29-25(30-27)16-6-8-18(9-7-16)37-28(33)17-12-20(34-3)24(36-5)21(13-17)35-4/h6-9,12-13,15,25,30H,10-11,14H2,1-5H3,(H,29,32)
InChIKeyKCYDPBMBFFUBTM-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.61
Rot. Bonds7

About [4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate

[4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3761999) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is [4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate
PubChem CID3761999
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name[4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C3NC(=O)c4c(sc5c4CCN(C(C)C)C5)N3)cc2)cc(OC)c1OC
InChIInChI=1S/C28H31N3O6S/c1-15(2)31-11-10-19-22(14-31)38-27-23(19)26(32)29-25(30-27)16-6-8-18(9-7-16)37-28(33)17-12-20(34-3)24(36-5)21(13-17)35-4/h6-9,12-13,15,25,30H,10-11,14H2,1-5H3,(H,29,32)
InChIKeyKCYDPBMBFFUBTM-UHFFFAOYSA-N
XLogP4.61
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate (CID 3761999) is [4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(C3NC(=O)c4c(sc5c4CCN(C(C)C)C5)N3)cc2)cc(OC)c1OC.
What is the InChIKey of [4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is KCYDPBMBFFUBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-15(2)31-11-10-19-22(14-31)38-27-23(19)26(32)29-25(30-27)16-6-8-18(9-7-16)37-28(33)17-12-20(34-3)24(36-5)21(13-17)35-4/h6-9,12-13,15,25,30H,10-11,14H2,1-5H3,(H,29,32).
What are the key properties of [4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate?
[4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 537.64 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3761999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).