methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C21H20F3N3O3S — CID 2962161

IUPACmethyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)sc2c1CCCCC2
InChIInChI=1S/C21H20F3N3O3S/c1-30-18(28)15-13-10-6-3-7-11-14(13)31-17(15)27-20(21(22,23)24)19(29)25-16(26-20)12-8-4-2-5-9-12/h2,4-5,8-9,27H,3,6-7,10-11H2,1H3,(H,25,26,29)
InChIKeyHMTLUUALBJQKLC-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.05
Rot. Bonds4

About methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 2962161) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID2962161
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Namemethyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)sc2c1CCCCC2
InChIInChI=1S/C21H20F3N3O3S/c1-30-18(28)15-13-10-6-3-7-11-14(13)31-17(15)27-20(21(22,23)24)19(29)25-16(26-20)12-8-4-2-5-9-12/h2,4-5,8-9,27H,3,6-7,10-11H2,1H3,(H,25,26,29)
InChIKeyHMTLUUALBJQKLC-UHFFFAOYSA-N
XLogP4.05
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 2930863
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-[[[(E)-3-phenylprop-2-enylidene]amino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19167436
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(furan-2-carbonylamino)propan-2-yl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1046773
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42535553
methyl 2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55435604
methyl 2-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3529683
methyl 2-[(2-pyridin-2-ylsulfonylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 166357764
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 2962161) is methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is HMTLUUALBJQKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-30-18(28)15-13-10-6-3-7-11-14(13)31-17(15)27-20(21(22,23)24)19(29)25-16(26-20)12-8-4-2-5-9-12/h2,4-5,8-9,27H,3,6-7,10-11H2,1H3,(H,25,26,29).
What are the key properties of methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2962161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).