ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate

C26H30N4O4S — CID 138733346

IUPACethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate
SMILESCCOC(=O)c1cc2cccn2c(C(C)OCc2nccs2)c1-c1cc(C)nn1C1CCCCO1
InChIInChI=1S/C26H30N4O4S/c1-4-32-26(31)20-15-19-8-7-11-29(19)25(18(3)34-16-22-27-10-13-35-22)24(20)21-14-17(2)28-30(21)23-9-5-6-12-33-23/h7-8,10-11,13-15,18,23H,4-6,9,12,16H2,1-3H3
InChIKeyVCLIOFLCDDRQOZ-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.72
Rot. Bonds8

About ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate

ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate (PubChem CID 138733346) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate
PubChem CID138733346
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Nameethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate
SMILESCCOC(=O)c1cc2cccn2c(C(C)OCc2nccs2)c1-c1cc(C)nn1C1CCCCO1
InChIInChI=1S/C26H30N4O4S/c1-4-32-26(31)20-15-19-8-7-11-29(19)25(18(3)34-16-22-27-10-13-35-22)24(20)21-14-17(2)28-30(21)23-9-5-6-12-33-23/h7-8,10-11,13-15,18,23H,4-6,9,12,16H2,1-3H3
InChIKeyVCLIOFLCDDRQOZ-UHFFFAOYSA-N
XLogP5.72
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate?
The IUPAC name of ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate (CID 138733346) is ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate.
What is the SMILES notation for ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate?
The canonical SMILES for ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate is CCOC(=O)c1cc2cccn2c(C(C)OCc2nccs2)c1-c1cc(C)nn1C1CCCCO1.
What is the InChIKey of ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate?
The InChIKey is VCLIOFLCDDRQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-4-32-26(31)20-15-19-8-7-11-29(19)25(18(3)34-16-22-27-10-13-35-22)24(20)21-14-17(2)28-30(21)23-9-5-6-12-33-23/h7-8,10-11,13-15,18,23H,4-6,9,12,16H2,1-3H3.
What are the key properties of ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate?
ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 138733346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).