(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate

C21H20N4O3S — CID 55728588

IUPAC(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(C=CC(=O)OCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C21H20N4O3S/c1-13(2)15-7-4-14(5-8-15)6-9-18(26)28-12-17-22-23-21-24(3)20(27)19-16(25(17)21)10-11-29-19/h4-11,13H,12H2,1-3H3
InChIKeyBJQKDEUPBQCBGN-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.52
Rot. Bonds5

About (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate

(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 55728588) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID55728588
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(C=CC(=O)OCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C21H20N4O3S/c1-13(2)15-7-4-14(5-8-15)6-9-18(26)28-12-17-22-23-21-24(3)20(27)19-16(25(17)21)10-11-29-19/h4-11,13H,12H2,1-3H3
InChIKeyBJQKDEUPBQCBGN-UHFFFAOYSA-N
XLogP3.52
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate (CID 55728588) is (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(C=CC(=O)OCc2nnc3n(C)c(=O)c4sccc4n23)cc1.
What is the InChIKey of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is BJQKDEUPBQCBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13(2)15-7-4-14(5-8-15)6-9-18(26)28-12-17-22-23-21-24(3)20(27)19-16(25(17)21)10-11-29-19/h4-11,13H,12H2,1-3H3.
What are the key properties of (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate?
(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 408.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl 3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 55728588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).