ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C15H15F3N4O4S2 — CID 135159758

IUPACethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(C(=O)NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H15F3N4O4S2/c1-2-26-14(24)9-6-20-11(13-19-3-4-27-13)22-7-8(5-10(9)22)12(23)21-28(25)15(16,17)18/h3-4,8H,2,5-7H2,1H3,(H,21,23)
InChIKeyCKASTBXMVNVKQO-UHFFFAOYSA-N
MW436.44 g/mol
LogP1.34
Rot. Bonds5

About ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159758) has the molecular formula C15H15F3N4O4S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159758
Molecular FormulaC15H15F3N4O4S2
Molecular Weight436.44 g/mol
Exact Mass436.05
IUPAC Nameethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(C(=O)NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H15F3N4O4S2/c1-2-26-14(24)9-6-20-11(13-19-3-4-27-13)22-7-8(5-10(9)22)12(23)21-28(25)15(16,17)18/h3-4,8H,2,5-7H2,1H3,(H,21,23)
InChIKeyCKASTBXMVNVKQO-UHFFFAOYSA-N
XLogP1.34
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756279
Ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756704
Ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756961
Methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757176
Methyl 6-[2,2-difluoroethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757193
ethyl (6S)-6-[(2,2-difluoroacetyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757218
Ethyl 1-(1,3-thiazol-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757276
Methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159647
ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159756
Ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144847216
ethyl 6-[[3-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350492
ethyl 6-[[3-fluoro-4-[(E)-3-oxoprop-1-enyl]pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350537

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159758) is ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CC(C(=O)NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1.
What is the InChIKey of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is CKASTBXMVNVKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O4S2/c1-2-26-14(24)9-6-20-11(13-19-3-4-27-13)22-7-8(5-10(9)22)12(23)21-28(25)15(16,17)18/h3-4,8H,2,5-7H2,1H3,(H,21,23).
What are the key properties of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 436.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).