methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate

C26H28N2O7S — CID 3135418

IUPACmethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C26H28N2O7S/c1-13-8-9-17(14(2)10-13)27-24(30)22-15(3)20(26(31)35-7)25(36-22)28-23(29)16-11-18(32-4)21(34-6)19(12-16)33-5/h8-12H,1-7H3,(H,27,30)(H,28,29)
InChIKeyBSTIKVODSGUDJA-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.99
Rot. Bonds8

About methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate

methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 3135418) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID3135418
Molecular FormulaC26H28N2O7S
Molecular Weight512.58 g/mol
Exact Mass512.16
IUPAC Namemethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C26H28N2O7S/c1-13-8-9-17(14(2)10-13)27-24(30)22-15(3)20(26(31)35-7)25(36-22)28-23(29)16-11-18(32-4)21(34-6)19(12-16)33-5/h8-12H,1-7H3,(H,27,30)(H,28,29)
InChIKeyBSTIKVODSGUDJA-UHFFFAOYSA-N
XLogP4.99
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1131520
methyl 2-amino-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 694717
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 26264996
methyl 4-methyl-5-(piperidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1131623
methyl 2-benzamido-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071066
methyl 2-benzamido-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064928
methyl 2-methyl-6-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 17416979
methyl 2-[(3-methoxybenzoyl)amino]-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071062
methyl 2-[(2-methoxybenzoyl)amino]-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131134
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 28694045
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1003102
4-(2-amino-2-oxoethoxy)-N-(2,4-dimethylphenyl)-3,5-dimethoxybenzamide
CID 9243234

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate (CID 3135418) is methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)Nc2ccc(C)cc2C)c1C.
What is the InChIKey of methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is BSTIKVODSGUDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-13-8-9-17(14(2)10-13)27-24(30)22-15(3)20(26(31)35-7)25(36-22)28-23(29)16-11-18(32-4)21(34-6)19(12-16)33-5/h8-12H,1-7H3,(H,27,30)(H,28,29).
What are the key properties of methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 512.58 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3135418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).