ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate

C16H13FN4O2S — CID 135390234

IUPACethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2c(N3CCc4cc(F)ccc43)ncnc2s1
InChIInChI=1S/C16H13FN4O2S/c1-2-23-16(22)15-20-12-13(18-8-19-14(12)24-15)21-6-5-9-7-10(17)3-4-11(9)21/h3-4,7-8H,2,5-6H2,1H3
InChIKeySPSYYYMNRRWSJS-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.10
Rot. Bonds3

About ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate

ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate (PubChem CID 135390234) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate
PubChem CID135390234
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Nameethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2c(N3CCc4cc(F)ccc43)ncnc2s1
InChIInChI=1S/C16H13FN4O2S/c1-2-23-16(22)15-20-12-13(18-8-19-14(12)24-15)21-6-5-9-7-10(17)3-4-11(9)21/h3-4,7-8H,2,5-6H2,1H3
InChIKeySPSYYYMNRRWSJS-UHFFFAOYSA-N
XLogP3.10
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate (CID 135390234) is ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2c(N3CCc4cc(F)ccc43)ncnc2s1.
What is the InChIKey of ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate?
The InChIKey is SPSYYYMNRRWSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c1-2-23-16(22)15-20-12-13(18-8-19-14(12)24-15)21-6-5-9-7-10(17)3-4-11(9)21/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate?
ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 135390234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).