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

C29H31N3O6S — CID 70122668

IUPACethyl 1-[[5-[cyclopropyl-[4-hydroxy-2,5-dioxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(C3=C(O)C(=O)C(C(CC)Cc4ccccc4)OC3=O)C3CC3)s2)nn1
InChIInChI=1S/C29H31N3O6S/c1-3-18(14-17-8-6-5-7-9-17)27-26(34)25(33)24(29(36)38-27)23(19-10-11-19)22-13-12-20(39-22)15-32-16-21(30-31-32)28(35)37-4-2/h5-9,12-13,16,18-19,23,27,33H,3-4,10-11,14-15H2,1-2H3
InChIKeyRQZPETNNCBXHGI-UHFFFAOYSA-N
MW549.65 g/mol
LogP4.63
Rot. Bonds11

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

ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2,5-dioxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate (PubChem CID 70122668) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2,5-dioxo-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-2,5-dioxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate
PubChem CID70122668
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC Nameethyl 1-[[5-[cyclopropyl-[4-hydroxy-2,5-dioxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(C3=C(O)C(=O)C(C(CC)Cc4ccccc4)OC3=O)C3CC3)s2)nn1
InChIInChI=1S/C29H31N3O6S/c1-3-18(14-17-8-6-5-7-9-17)27-26(34)25(33)24(29(36)38-27)23(19-10-11-19)22-13-12-20(39-22)15-32-16-21(30-31-32)28(35)37-4-2/h5-9,12-13,16,18-19,23,27,33H,3-4,10-11,14-15H2,1-2H3
InChIKeyRQZPETNNCBXHGI-UHFFFAOYSA-N
XLogP4.63
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2,5-dioxo-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-2,5-dioxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate (CID 70122668) is ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2,5-dioxo-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-2,5-dioxo-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-2,5-dioxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(C(C3=C(O)C(=O)C(C(CC)Cc4ccccc4)OC3=O)C3CC3)s2)nn1.
What is the InChIKey of ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2,5-dioxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is RQZPETNNCBXHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-3-18(14-17-8-6-5-7-9-17)27-26(34)25(33)24(29(36)38-27)23(19-10-11-19)22-13-12-20(39-22)15-32-16-21(30-31-32)28(35)37-4-2/h5-9,12-13,16,18-19,23,27,33H,3-4,10-11,14-15H2,1-2H3.
What are the key properties of ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2,5-dioxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2,5-dioxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2,5-dioxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 70122668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).