ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate

C22H28N2O6S — CID 17062590

IUPACethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCCCNC(=O)c1sc(NC(=O)c2ccc(OC)c(OC)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H28N2O6S/c1-6-8-11-23-20(26)18-13(3)17(22(27)30-7-2)21(31-18)24-19(25)14-9-10-15(28-4)16(12-14)29-5/h9-10,12H,6-8,11H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyHAIRVCVETSSSBI-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.03
Rot. Bonds10

About ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 17062590) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID17062590
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Nameethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCCCNC(=O)c1sc(NC(=O)c2ccc(OC)c(OC)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H28N2O6S/c1-6-8-11-23-20(26)18-13(3)17(22(27)30-7-2)21(31-18)24-19(25)14-9-10-15(28-4)16(12-14)29-5/h9-10,12H,6-8,11H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyHAIRVCVETSSSBI-UHFFFAOYSA-N
XLogP4.03
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064991
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17062248
ethyl 4-methyl-5-(2-phenylethylcarbamoyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 17062172
ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17062152
ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 2976622
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 841038
diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
ethyl 2-[(3-fluoro-4-methylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102583
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 4-methyl-2-[(4-methylbenzoyl)amino]-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061547

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 17062590) is ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate is CCCCNC(=O)c1sc(NC(=O)c2ccc(OC)c(OC)c2)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is HAIRVCVETSSSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-6-8-11-23-20(26)18-13(3)17(22(27)30-7-2)21(31-18)24-19(25)14-9-10-15(28-4)16(12-14)29-5/h9-10,12H,6-8,11H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17062590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).