ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H29ClN4O6S — CID 58762357

IUPACethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(SC3=C(O)CC(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C27H29ClN4O6S/c1-3-37-23(34)17-14-29-25-30-26(31-32(25)15-17)39-22-20(33)13-27(38-24(22)35,18-6-4-5-7-18)11-10-16-8-9-21(36-2)19(28)12-16/h8-9,12,14-15,18,33H,3-7,10-11,13H2,1-2H3
InChIKeyFIJACHMSCLQIJE-UHFFFAOYSA-N
MW573.07 g/mol
LogP5.33
Rot. Bonds9

About ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 58762357) has the molecular formula C27H29ClN4O6S and a molecular weight of 573.07 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID58762357
Molecular FormulaC27H29ClN4O6S
Molecular Weight573.07 g/mol
Exact Mass572.15
IUPAC Nameethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(SC3=C(O)CC(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C27H29ClN4O6S/c1-3-37-23(34)17-14-29-25-30-26(31-32(25)15-17)39-22-20(33)13-27(38-24(22)35,18-6-4-5-7-18)11-10-16-8-9-21(36-2)19(28)12-16/h8-9,12,14-15,18,33H,3-7,10-11,13H2,1-2H3
InChIKeyFIJACHMSCLQIJE-UHFFFAOYSA-N
XLogP5.33
TPSA125.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 58762357) is ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(SC3=C(O)CC(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)nn2c1.
What is the InChIKey of ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is FIJACHMSCLQIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O6S/c1-3-37-23(34)17-14-29-25-30-26(31-32(25)15-17)39-22-20(33)13-27(38-24(22)35,18-6-4-5-7-18)11-10-16-8-9-21(36-2)19(28)12-16/h8-9,12,14-15,18,33H,3-7,10-11,13H2,1-2H3.
What are the key properties of ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 573.07 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 58762357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).