propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C26H26N2O6S — CID 1003102

IUPACpropan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCc1ccc(NC(=O)c2sc(NC(=O)c3ccc4c(c3)OCO4)c(C(=O)OC(C)C)c2C)c(C)c1
InChIInChI=1S/C26H26N2O6S/c1-13(2)34-26(31)21-16(5)22(24(30)27-18-8-6-14(3)10-15(18)4)35-25(21)28-23(29)17-7-9-19-20(11-17)33-12-32-19/h6-11,13H,12H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyAWQZKBZOIDAEOY-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.47
Rot. Bonds6

About propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 1003102) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID1003102
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Namepropan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCc1ccc(NC(=O)c2sc(NC(=O)c3ccc4c(c3)OCO4)c(C(=O)OC(C)C)c2C)c(C)c1
InChIInChI=1S/C26H26N2O6S/c1-13(2)34-26(31)21-16(5)22(24(30)27-18-8-6-14(3)10-15(18)4)35-25(21)28-23(29)17-7-9-19-20(11-17)33-12-32-19/h6-11,13H,12H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyAWQZKBZOIDAEOY-UHFFFAOYSA-N
XLogP5.47
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063855
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131033
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1131520
propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
CID 5053236
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3135418
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1371064
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057160

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 1003102) is propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is Cc1ccc(NC(=O)c2sc(NC(=O)c3ccc4c(c3)OCO4)c(C(=O)OC(C)C)c2C)c(C)c1.
What is the InChIKey of propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is AWQZKBZOIDAEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-13(2)34-26(31)21-16(5)22(24(30)27-18-8-6-14(3)10-15(18)4)35-25(21)28-23(29)17-7-9-19-20(11-17)33-12-32-19/h6-11,13H,12H2,1-5H3,(H,27,30)(H,28,29).
What are the key properties of propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1003102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).