tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

C25H31N3O6S — CID 155517718

IUPACtert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESCOc1cc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)c(OC)c1
InChIInChI=1S/C25H31N3O6S/c1-25(2,3)34-24(30)27-9-8-17-20(13-27)35-22-21(17)23(29)28(14-26-22)10-7-16-18(32-5)11-15(31-4)12-19(16)33-6/h11-12,14H,7-10,13H2,1-6H3
InChIKeyTUEMRGHWMNOCPV-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (PubChem CID 155517718) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
PubChem CID155517718
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Nametert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESCOc1cc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)c(OC)c1
InChIInChI=1S/C25H31N3O6S/c1-25(2,3)34-24(30)27-9-8-17-20(13-27)35-22-21(17)23(29)28(14-26-22)10-7-16-18(32-5)11-15(31-4)12-19(16)33-6/h11-12,14H,7-10,13H2,1-6H3
InChIKeyTUEMRGHWMNOCPV-UHFFFAOYSA-N
XLogP4.02
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(2,3-dimethoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155527693
tert-butyl 4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155534154
11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7215553
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42795648
11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794482
4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795984
11-(2,2-diphenylacetyl)-4-[2-(2-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795639
N-butyl-4-[2-(4-methoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796089
4-[2-(dimethylamino)ethyl]-11-(3,3-dimethylbutanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794432
11-(3-chloro-2,2-dimethylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7406061
11-(3-chloro-2,2-dimethylpropanoyl)-4-[2-(dimethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794433
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (CID 155517718) is tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is COc1cc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)c(OC)c1.
What is the InChIKey of tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The InChIKey is TUEMRGHWMNOCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-25(2,3)34-24(30)27-9-8-17-20(13-27)35-22-21(17)23(29)28(14-26-22)10-7-16-18(32-5)11-15(31-4)12-19(16)33-6/h11-12,14H,7-10,13H2,1-6H3.
What are the key properties of tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is sourced from PubChem (CID 155517718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).