ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

C21H19FN4O2S — CID 159022768

IUPACethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4F)CN=C5)c23)C1
InChIInChI=1S/C21H19FN4O2S/c1-2-28-21(27)11-3-4-14-17(7-11)29-20-18(14)19(24-10-25-20)26-16-6-13-9-23-8-12(13)5-15(16)22/h5-6,9-11H,2-4,7-8H2,1H3,(H,24,25,26)
InChIKeyJTXDKTIPYCQLBN-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.17
Rot. Bonds4

About ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 159022768) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID159022768
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Nameethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4F)CN=C5)c23)C1
InChIInChI=1S/C21H19FN4O2S/c1-2-28-21(27)11-3-4-14-17(7-11)29-20-18(14)19(24-10-25-20)26-16-6-13-9-23-8-12(13)5-15(16)22/h5-6,9-11H,2-4,7-8H2,1H3,(H,24,25,26)
InChIKeyJTXDKTIPYCQLBN-UHFFFAOYSA-N
XLogP4.17
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

Thienopyrimidine deriv. 51
CID 6540006
Thienopyrimidine deriv. 85
CID 6540018
(RS)-ethyl 4-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-7-carboxylate
CID 118119931
US10487092, Example 2
CID 121429929
4-(2-Fluoro-4-iodoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 17990007
Ethyl 4-(2-fluoro-4-iodoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 17990043
Ethyl 4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 17990044
4-(3-Chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 17990045
Ethyl 4-(4-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 17990048
4-(4-Chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 17990051
Ethyl 4-(2-fluoro-4-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 17990063
4-(4-Bromo-2-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 17990106

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 159022768) is ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4F)CN=C5)c23)C1.
What is the InChIKey of ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is JTXDKTIPYCQLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-2-28-21(27)11-3-4-14-17(7-11)29-20-18(14)19(24-10-25-20)26-16-6-13-9-23-8-12(13)5-15(16)22/h5-6,9-11H,2-4,7-8H2,1H3,(H,24,25,26).
What are the key properties of ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 159022768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).