4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C33H28F3N5O5S3 — CID 138750900

IUPAC4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC#CCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)N1CCc2c(sc3nc(SCC(=O)c4cccs4)n(CC(=C)C)c(=O)c23)C1
InChIInChI=1S/C33H28F3N5O5S3/c1-4-11-45-12-13-46-24-15-20(32(38-39-32)33(34,35)36)7-8-21(24)29(43)40-10-9-22-26(17-40)49-28-27(22)30(44)41(16-19(2)3)31(37-28)48-18-23(42)25-6-5-14-47-25/h1,5-8,14-15H,2,9-13,16-18H2,3H3
InChIKeyDEKDURMSINYSGM-UHFFFAOYSA-N
MW727.81 g/mol
LogP6.48
Rot. Bonds13

About 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 138750900) has the molecular formula C33H28F3N5O5S3 and a molecular weight of 727.81 g/mol. Its IUPAC name is 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID138750900
Molecular FormulaC33H28F3N5O5S3
Molecular Weight727.81 g/mol
Exact Mass727.12
IUPAC Name4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC#CCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)N1CCc2c(sc3nc(SCC(=O)c4cccs4)n(CC(=C)C)c(=O)c23)C1
InChIInChI=1S/C33H28F3N5O5S3/c1-4-11-45-12-13-46-24-15-20(32(38-39-32)33(34,35)36)7-8-21(24)29(43)40-10-9-22-26(17-40)49-28-27(22)30(44)41(16-19(2)3)31(37-28)48-18-23(42)25-6-5-14-47-25/h1,5-8,14-15H,2,9-13,16-18H2,3H3
InChIKeyDEKDURMSINYSGM-UHFFFAOYSA-N
XLogP6.48
TPSA115.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.81
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 138750900) is 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C#CCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)N1CCc2c(sc3nc(SCC(=O)c4cccs4)n(CC(=C)C)c(=O)c23)C1.
What is the InChIKey of 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is DEKDURMSINYSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O5S3/c1-4-11-45-12-13-46-24-15-20(32(38-39-32)33(34,35)36)7-8-21(24)29(43)40-10-9-22-26(17-40)49-28-27(22)30(44)41(16-19(2)3)31(37-28)48-18-23(42)25-6-5-14-47-25/h1,5-8,14-15H,2,9-13,16-18H2,3H3.
What are the key properties of 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 727.81 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enyl)-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-11-[2-(2-prop-2-ynoxyethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 138750900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).