ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate

C30H26Cl4N2O7S — CID 99656323

IUPACethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)[C@@H](CC(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C30H26Cl4N2O7S/c1-5-42-30(41)19-16(15-8-6-14(4)7-9-15)12-44-26(19)35-18(37)11-43-29(40)17(10-13(2)3)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h6-9,12-13,17H,5,10-11H2,1-4H3,(H,35,37)/t17-/m1/s1
InChIKeySEJRLLOBMGEUFT-QGZVFWFLSA-N
MW700.42 g/mol
LogP7.71
Rot. Bonds10

About ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 99656323) has the molecular formula C30H26Cl4N2O7S and a molecular weight of 700.42 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID99656323
Molecular FormulaC30H26Cl4N2O7S
Molecular Weight700.42 g/mol
Exact Mass698.02
IUPAC Nameethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)[C@@H](CC(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C30H26Cl4N2O7S/c1-5-42-30(41)19-16(15-8-6-14(4)7-9-15)12-44-26(19)35-18(37)11-43-29(40)17(10-13(2)3)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h6-9,12-13,17H,5,10-11H2,1-4H3,(H,35,37)/t17-/m1/s1
InChIKeySEJRLLOBMGEUFT-QGZVFWFLSA-N
XLogP7.71
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.42
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
[2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate
CID 4617793
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3338732
[2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate
CID 4617936
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693369
ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19224453
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 99656323) is ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)[C@@H](CC(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is SEJRLLOBMGEUFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H26Cl4N2O7S/c1-5-42-30(41)19-16(15-8-6-14(4)7-9-15)12-44-26(19)35-18(37)11-43-29(40)17(10-13(2)3)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h6-9,12-13,17H,5,10-11H2,1-4H3,(H,35,37)/t17-/m1/s1.
What are the key properties of ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 700.42 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[[2-[(2R)-4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 99656323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).