ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate

C22H19ClN4O2S — CID 118693425

IUPACethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(cnn2-c2nc(-c3ccc(Cl)s3)nc3c2CCC3)c1
InChIInChI=1S/C22H19ClN4O2S/c1-2-29-20(28)11-13-6-7-17-14(10-13)12-24-27(17)22-15-4-3-5-16(15)25-21(26-22)18-8-9-19(23)30-18/h6-10,12H,2-5,11H2,1H3
InChIKeyLLSLNCFXDWRARY-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.79
Rot. Bonds5

About ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate

ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate (PubChem CID 118693425) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate
PubChem CID118693425
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Nameethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(cnn2-c2nc(-c3ccc(Cl)s3)nc3c2CCC3)c1
InChIInChI=1S/C22H19ClN4O2S/c1-2-29-20(28)11-13-6-7-17-14(10-13)12-24-27(17)22-15-4-3-5-16(15)25-21(26-22)18-8-9-19(23)30-18/h6-10,12H,2-5,11H2,1H3
InChIKeyLLSLNCFXDWRARY-UHFFFAOYSA-N
XLogP4.79
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate (CID 118693425) is ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate is CCOC(=O)Cc1ccc2c(cnn2-c2nc(-c3ccc(Cl)s3)nc3c2CCC3)c1.
What is the InChIKey of ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate?
The InChIKey is LLSLNCFXDWRARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-2-29-20(28)11-13-6-7-17-14(10-13)12-24-27(17)22-15-4-3-5-16(15)25-21(26-22)18-8-9-19(23)30-18/h6-10,12H,2-5,11H2,1H3.
What are the key properties of ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate?
ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate has a molecular weight of 438.94 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]indazol-5-yl]acetate is sourced from PubChem (CID 118693425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).