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

C14H15F3N4O3S2 — CID 126756961

IUPACethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H15F3N4O3S2/c1-2-24-13(22)9-6-19-11(12-18-3-4-25-12)21-7-8(5-10(9)21)20-26(23)14(15,16)17/h3-4,8,20H,2,5-7H2,1H3
InChIKeyXFCKELOZBKFALT-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.57
Rot. Bonds5

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

ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756961) has the molecular formula C14H15F3N4O3S2 and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756961
Molecular FormulaC14H15F3N4O3S2
Molecular Weight408.43 g/mol
Exact Mass408.05
IUPAC Nameethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H15F3N4O3S2/c1-2-24-13(22)9-6-19-11(12-18-3-4-25-12)21-7-8(5-10(9)21)20-26(23)14(15,16)17/h3-4,8,20H,2,5-7H2,1H3
InChIKeyXFCKELOZBKFALT-UHFFFAOYSA-N
XLogP1.57
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
1,1,1-trifluoro-N-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfinamide
CID 126757281
Ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159638
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 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylcarbamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159758
Ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144847216

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756961) is ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-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-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CC(NS(=O)C(F)(F)F)CN2C(c2nccs2)=NC1.
What is the InChIKey of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is XFCKELOZBKFALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3S2/c1-2-24-13(22)9-6-19-11(12-18-3-4-25-12)21-7-8(5-10(9)21)20-26(23)14(15,16)17/h3-4,8,20H,2,5-7H2,1H3.
What are the key properties of ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfinylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).