ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C27H32FN5O3S — CID 167107757

IUPACethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC3C(=O)NCC3C2)NC(c2nccs2)=N[C@H]1C1=C(CC)C(F)=CC=CC1
InChIInChI=1S/C27H32FN5O3S/c1-3-17-19(7-5-6-8-20(17)28)23-22(27(35)36-4-2)21(31-24(32-23)26-29-10-12-37-26)15-33-11-9-18-16(14-33)13-30-25(18)34/h5-6,8,10,12,16,18,23H,3-4,7,9,11,13-15H2,1-2H3,(H,30,34)(H,31,32)/t16?,18?,23-/m0/s1
InChIKeyRIIYOPJKMUGBFG-KOBHVQJXSA-N
MW525.65 g/mol
LogP3.27
Rot. Bonds7

About ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167107757) has the molecular formula C27H32FN5O3S and a molecular weight of 525.65 g/mol. Its IUPAC name is ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID167107757
Molecular FormulaC27H32FN5O3S
Molecular Weight525.65 g/mol
Exact Mass525.22
IUPAC Nameethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC3C(=O)NCC3C2)NC(c2nccs2)=N[C@H]1C1=C(CC)C(F)=CC=CC1
InChIInChI=1S/C27H32FN5O3S/c1-3-17-19(7-5-6-8-20(17)28)23-22(27(35)36-4-2)21(31-24(32-23)26-29-10-12-37-26)15-33-11-9-18-16(14-33)13-30-25(18)34/h5-6,8,10,12,16,18,23H,3-4,7,9,11,13-15H2,1-2H3,(H,30,34)(H,31,32)/t16?,18?,23-/m0/s1
InChIKeyRIIYOPJKMUGBFG-KOBHVQJXSA-N
XLogP3.27
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167107757) is ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC3C(=O)NCC3C2)NC(c2nccs2)=N[C@H]1C1=C(CC)C(F)=CC=CC1.
What is the InChIKey of ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is RIIYOPJKMUGBFG-KOBHVQJXSA-N. The full InChI is InChI=1S/C27H32FN5O3S/c1-3-17-19(7-5-6-8-20(17)28)23-22(27(35)36-4-2)21(31-24(32-23)26-29-10-12-37-26)15-33-11-9-18-16(14-33)13-30-25(18)34/h5-6,8,10,12,16,18,23H,3-4,7,9,11,13-15H2,1-2H3,(H,30,34)(H,31,32)/t16?,18?,23-/m0/s1.
What are the key properties of ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)-6-[(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167107757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).