ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate

C29H31N3O5S — CID 54733233

IUPACethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(c3c(O)cc(C(CC)Cc4ccccc4)oc3=O)C3CC3)s2)nn1
InChIInChI=1S/C29H31N3O5S/c1-3-19(14-18-8-6-5-7-9-18)24-15-23(33)27(29(35)37-24)26(20-10-11-20)25-13-12-21(38-25)16-32-17-22(30-31-32)28(34)36-4-2/h5-9,12-13,15,17,19-20,26,33H,3-4,10-11,14,16H2,1-2H3
InChIKeyVSQOGZOGXHPAEO-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.50
Rot. Bonds11

About ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate

ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate (PubChem CID 54733233) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate
PubChem CID54733233
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Nameethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(c3c(O)cc(C(CC)Cc4ccccc4)oc3=O)C3CC3)s2)nn1
InChIInChI=1S/C29H31N3O5S/c1-3-19(14-18-8-6-5-7-9-18)24-15-23(33)27(29(35)37-24)26(20-10-11-20)25-13-12-21(38-25)16-32-17-22(30-31-32)28(34)36-4-2/h5-9,12-13,15,17,19-20,26,33H,3-4,10-11,14,16H2,1-2H3
InChIKeyVSQOGZOGXHPAEO-UHFFFAOYSA-N
XLogP5.50
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate (CID 54733233) is ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(C(c3c(O)cc(C(CC)Cc4ccccc4)oc3=O)C3CC3)s2)nn1.
What is the InChIKey of ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is VSQOGZOGXHPAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-3-19(14-18-8-6-5-7-9-18)24-15-23(33)27(29(35)37-24)26(20-10-11-20)25-13-12-21(38-25)16-32-17-22(30-31-32)28(34)36-4-2/h5-9,12-13,15,17,19-20,26,33H,3-4,10-11,14,16H2,1-2H3.
What are the key properties of ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 54733233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).