methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C33H32N4O6S — CID 126406451

IUPACmethyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4sc5c(c4C(=O)Nc4ccc(C)cc4)CCCC5)c3C)C2=O)o1
InChIInChI=1S/C33H32N4O6S/c1-18-9-11-22(12-10-18)34-29(38)28-24-7-5-6-8-27(24)44-31(28)37-19(2)15-21(20(37)3)16-25-30(39)36(33(41)35-25)17-23-13-14-26(43-23)32(40)42-4/h9-16H,5-8,17H2,1-4H3,(H,34,38)(H,35,41)/b25-16-
InChIKeyUMVQITDCGKYSCK-XYGWBWBKSA-N
MW612.71 g/mol
LogP6.07
Rot. Bonds7

About methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126406451) has the molecular formula C33H32N4O6S and a molecular weight of 612.71 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID126406451
Molecular FormulaC33H32N4O6S
Molecular Weight612.71 g/mol
Exact Mass612.20
IUPAC Namemethyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4sc5c(c4C(=O)Nc4ccc(C)cc4)CCCC5)c3C)C2=O)o1
InChIInChI=1S/C33H32N4O6S/c1-18-9-11-22(12-10-18)34-29(38)28-24-7-5-6-8-27(24)44-31(28)37-19(2)15-21(20(37)3)16-25-30(39)36(33(41)35-25)17-23-13-14-26(43-23)32(40)42-4/h9-16H,5-8,17H2,1-4H3,(H,34,38)(H,35,41)/b25-16-
InChIKeyUMVQITDCGKYSCK-XYGWBWBKSA-N
XLogP6.07
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126389051
methyl 5-[[4-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3986397
3-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 4553819
2-[3-[[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3685051
2-[3-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124533978
2-[3-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6516844
2-[2,5-dimethyl-3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137173978
methyl 3-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]-2-methylbenzoate
CID 124534100
methyl 5-[[(4Z)-4-[[1-[4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402534
2-[3-[[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5183718
methyl 5-[[4-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3503706
2-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124533995

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126406451) is methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4sc5c(c4C(=O)Nc4ccc(C)cc4)CCCC5)c3C)C2=O)o1.
What is the InChIKey of methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is UMVQITDCGKYSCK-XYGWBWBKSA-N. The full InChI is InChI=1S/C33H32N4O6S/c1-18-9-11-22(12-10-18)34-29(38)28-24-7-5-6-8-27(24)44-31(28)37-19(2)15-21(20(37)3)16-25-30(39)36(33(41)35-25)17-23-13-14-26(43-23)32(40)42-4/h9-16H,5-8,17H2,1-4H3,(H,34,38)(H,35,41)/b25-16-.
What are the key properties of methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 612.71 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126406451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).