(4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C21H22N2O3S — CID 7583904

IUPAC(4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCc2ccc(C(C)C)cc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C21H22N2O3S/c1-12(2)15-8-6-14(7-9-15)11-26-21(25)18-13(3)17-19(27-18)22-16-5-4-10-23(16)20(17)24/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyIPVSTEMRESIYLW-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.19
Rot. Bonds4

About (4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

(4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 7583904) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID7583904
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCc2ccc(C(C)C)cc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C21H22N2O3S/c1-12(2)15-8-6-14(7-9-15)11-26-21(25)18-13(3)17-19(27-18)22-16-5-4-10-23(16)20(17)24/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyIPVSTEMRESIYLW-UHFFFAOYSA-N
XLogP4.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7583904) is (4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OCc2ccc(C(C)C)cc2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of (4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is IPVSTEMRESIYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-12(2)15-8-6-14(7-9-15)11-26-21(25)18-13(3)17-19(27-18)22-16-5-4-10-23(16)20(17)24/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
(4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 7583904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).