ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C21H19ClF2N4O4S2 — CID 126756278

IUPACethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](NS(=O)(=O)/C=C/F)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClF2N4O4S2/c1-2-32-21(29)17-16-10-13(27-34(30,31)8-5-23)11-28(16)19(20-25-6-7-33-20)26-18(17)14-4-3-12(24)9-15(14)22/h3-9,13,18,27H,2,10-11H2,1H3/b8-5+/t13-,18-/m0/s1
InChIKeyUDIWVDHPRPWNDL-GJUQAPNCSA-N
MW528.99 g/mol
LogP3.69
Rot. Bonds7

About ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756278) has the molecular formula C21H19ClF2N4O4S2 and a molecular weight of 528.99 g/mol. Its IUPAC name is ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756278
Molecular FormulaC21H19ClF2N4O4S2
Molecular Weight528.99 g/mol
Exact Mass528.05
IUPAC Nameethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](NS(=O)(=O)/C=C/F)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClF2N4O4S2/c1-2-32-21(29)17-16-10-13(27-34(30,31)8-5-23)11-28(16)19(20-25-6-7-33-20)26-18(17)14-4-3-12(24)9-15(14)22/h3-9,13,18,27H,2,10-11H2,1H3/b8-5+/t13-,18-/m0/s1
InChIKeyUDIWVDHPRPWNDL-GJUQAPNCSA-N
XLogP3.69
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.99
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Related Compounds

ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756655
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756984
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(3H-pyrrol-2-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 160698202
ethyl (6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoroacetyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130209096
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(propylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 163871985
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoro-1-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757216
methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756489
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757068
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methylsulfamoylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756484
[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-ethoxycarbonyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonyl]azanium
CID 144965929
methyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(ethoxyphosphanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130218739
methyl (6S)-6-acetamido-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159648

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756278) is ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@H](NS(=O)(=O)/C=C/F)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is UDIWVDHPRPWNDL-GJUQAPNCSA-N. The full InChI is InChI=1S/C21H19ClF2N4O4S2/c1-2-32-21(29)17-16-10-13(27-34(30,31)8-5-23)11-28(16)19(20-25-6-7-33-20)26-18(17)14-4-3-12(24)9-15(14)22/h3-9,13,18,27H,2,10-11H2,1H3/b8-5+/t13-,18-/m0/s1.
What are the key properties of ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 528.99 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).