methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

C24H25FN6O3S — CID 169178265

IUPACmethyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCCn1cncc1Cn1c(CC2CC=C(c3ncc(F)c(=O)[nH]3)CC2)nc2sc(C(=O)OC)cc21
InChIInChI=1S/C24H25FN6O3S/c1-3-30-13-26-10-16(30)12-31-18-9-19(24(33)34-2)35-23(18)28-20(31)8-14-4-6-15(7-5-14)21-27-11-17(25)22(32)29-21/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3,(H,27,29,32)
InChIKeyHYMRCKWMBHFPGQ-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.80
Rot. Bonds7

About methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 169178265) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
PubChem CID169178265
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Namemethyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCCn1cncc1Cn1c(CC2CC=C(c3ncc(F)c(=O)[nH]3)CC2)nc2sc(C(=O)OC)cc21
InChIInChI=1S/C24H25FN6O3S/c1-3-30-13-26-10-16(30)12-31-18-9-19(24(33)34-2)35-23(18)28-20(31)8-14-4-6-15(7-5-14)21-27-11-17(25)22(32)29-21/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3,(H,27,29,32)
InChIKeyHYMRCKWMBHFPGQ-UHFFFAOYSA-N
XLogP3.80
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate with MolForge

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Related Compounds

methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 169178239
methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 169178301
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 166913494
methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate
CID 66154538
methyl 2-(bromomethyl)-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 164544914
[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazol-5-yl]phosphonic acid
CID 166913618
methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 169178257
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137489
1-[(3-ethylimidazol-4-yl)methyl]-N-sulfamoylthieno[2,3-d]imidazole-5-carboxamide
CID 175848570
methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 171433853
methyl 1-(oxetan-2-ylmethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 174209358
6-[(3-ethylimidazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678545

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (CID 169178265) is methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is CCn1cncc1Cn1c(CC2CC=C(c3ncc(F)c(=O)[nH]3)CC2)nc2sc(C(=O)OC)cc21.
What is the InChIKey of methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is HYMRCKWMBHFPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-3-30-13-26-10-16(30)12-31-18-9-19(24(33)34-2)35-23(18)28-20(31)8-14-4-6-15(7-5-14)21-27-11-17(25)22(32)29-21/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3,(H,27,29,32).
What are the key properties of methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?
methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-(5-fluoro-6-oxo-1H-pyrimidin-2-yl)cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 169178265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).