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

C26H30N4O4S — CID 138733347

IUPACethyl 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(C(C)OCc2nccs2)c1C
InChIInChI=1S/C26H30N4O4S/c1-4-32-26(31)20-15-22-19(21-8-10-28-30(21)24-7-5-6-13-33-24)9-12-29(22)25(17(20)2)18(3)34-16-23-27-11-14-35-23/h8-12,14-15,18,24H,4-7,13,16H2,1-3H3
InChIKeyLAPYSXGIGUFUGU-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.72
Rot. Bonds8

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

ethyl 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate (PubChem CID 138733347) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is ethyl 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate
PubChem CID138733347
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Nameethyl 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(C(C)OCc2nccs2)c1C
InChIInChI=1S/C26H30N4O4S/c1-4-32-26(31)20-15-22-19(21-8-10-28-30(21)24-7-5-6-13-33-24)9-12-29(22)25(17(20)2)18(3)34-16-23-27-11-14-35-23/h8-12,14-15,18,24H,4-7,13,16H2,1-3H3
InChIKeyLAPYSXGIGUFUGU-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-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate?
The IUPAC name of ethyl 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate (CID 138733347) is ethyl 6-methyl-1-[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-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate?
The canonical SMILES for ethyl 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate is CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(C(C)OCc2nccs2)c1C.
What is the InChIKey of ethyl 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate?
The InChIKey is LAPYSXGIGUFUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-4-32-26(31)20-15-22-19(21-8-10-28-30(21)24-7-5-6-13-33-24)9-12-29(22)25(17(20)2)18(3)34-16-23-27-11-14-35-23/h8-12,14-15,18,24H,4-7,13,16H2,1-3H3.
What are the key properties of ethyl 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate?
ethyl 6-methyl-1-[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-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 138733347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).