(E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid

C28H25ClFN7O5S2 — CID 155097756

IUPAC(E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4nc(/C=C/C(=O)O)cs4)C[C@@H]3C2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
InChIInChI=1S/C28H25ClFN7O5S2/c1-42-26(40)21-19(33-24(25-31-7-10-43-25)34-23(21)17-3-2-4-18(30)22(17)29)13-35-8-9-36-16(11-35)12-37(28(36)41)27-32-15(14-44-27)5-6-20(38)39/h2-7,10,14,16,23H,8-9,11-13H2,1H3,(H,33,34)(H,38,39)/b6-5+/t16-,23?/m0/s1
InChIKeyYBCHWYBPGONABU-KLBVFWDVSA-N
MW658.14 g/mol
LogP3.63
Rot. Bonds8

About (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid

(E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 155097756) has the molecular formula C28H25ClFN7O5S2 and a molecular weight of 658.14 g/mol. Its IUPAC name is (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID155097756
Molecular FormulaC28H25ClFN7O5S2
Molecular Weight658.14 g/mol
Exact Mass657.10
IUPAC Name(E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4nc(/C=C/C(=O)O)cs4)C[C@@H]3C2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
InChIInChI=1S/C28H25ClFN7O5S2/c1-42-26(40)21-19(33-24(25-31-7-10-43-25)34-23(21)17-3-2-4-18(30)22(17)29)13-35-8-9-36-16(11-35)12-37(28(36)41)27-32-15(14-44-27)5-6-20(38)39/h2-7,10,14,16,23H,8-9,11-13H2,1H3,(H,33,34)(H,38,39)/b6-5+/t16-,23?/m0/s1
InChIKeyYBCHWYBPGONABU-KLBVFWDVSA-N
XLogP3.63
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.14
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 162101176
3-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 166779523
2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid
CID 166779603
2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazole-5-carboxylic acid
CID 155089943
3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid
CID 123211512
4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid;sulfuric acid
CID 175756202
ethyl 4-(2-chloro-3-fluorophenyl)-6-[(3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123153689
ethyl (4R)-6-[[(8aR)-3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118358829
methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146472530
methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 162157619
2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid;3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
CID 159566699
2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid
CID 138583127

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid (CID 155097756) is (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(/C=C/C(=O)O)cs4)C[C@@H]3C2)NC(c2nccs2)=NC1c1cccc(F)c1Cl.
What is the InChIKey of (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is YBCHWYBPGONABU-KLBVFWDVSA-N. The full InChI is InChI=1S/C28H25ClFN7O5S2/c1-42-26(40)21-19(33-24(25-31-7-10-43-25)34-23(21)17-3-2-4-18(30)22(17)29)13-35-8-9-36-16(11-35)12-37(28(36)41)27-32-15(14-44-27)5-6-20(38)39/h2-7,10,14,16,23H,8-9,11-13H2,1H3,(H,33,34)(H,38,39)/b6-5+/t16-,23?/m0/s1.
What are the key properties of (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 658.14 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 155097756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).