methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C24H20N2O8S — CID 17063855

IUPACmethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OC)c1C
InChIInChI=1S/C24H20N2O8S/c1-12-18(24(30)32-3)22(26-20(27)13-8-9-16-17(10-13)34-11-33-16)35-19(12)21(28)25-15-7-5-4-6-14(15)23(29)31-2/h4-10H,11H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyHRDUEMOTXDOQDB-UHFFFAOYSA-N
MW496.50 g/mol
LogP3.86
Rot. Bonds6

About methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 17063855) has the molecular formula C24H20N2O8S and a molecular weight of 496.50 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID17063855
Molecular FormulaC24H20N2O8S
Molecular Weight496.50 g/mol
Exact Mass496.09
IUPAC Namemethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OC)c1C
InChIInChI=1S/C24H20N2O8S/c1-12-18(24(30)32-3)22(26-20(27)13-8-9-16-17(10-13)34-11-33-16)35-19(12)21(28)25-15-7-5-4-6-14(15)23(29)31-2/h4-10H,11H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyHRDUEMOTXDOQDB-UHFFFAOYSA-N
XLogP3.86
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131033
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1003102
methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
methyl 2-(cyclohexanecarbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064247
methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2977261
ethyl 2-[(2-fluorobenzoyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065098
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
methyl 2-[(3-methoxybenzoyl)amino]-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071062
methyl 2-benzamido-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071066

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 17063855) is methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1ccccc1NC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is HRDUEMOTXDOQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8S/c1-12-18(24(30)32-3)22(26-20(27)13-8-9-16-17(10-13)34-11-33-16)35-19(12)21(28)25-15-7-5-4-6-14(15)23(29)31-2/h4-10H,11H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 496.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17063855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).