2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate

C25H31NO8S — CID 28694393

IUPAC2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)OC2CCCCC2)c1C
InChIInChI=1S/C25H31NO8S/c1-6-33-24(28)19-14(2)21(25(29)34-16-10-8-7-9-11-16)35-23(19)26-22(27)15-12-17(30-3)20(32-5)18(13-15)31-4/h12-13,16H,6-11H2,1-5H3,(H,26,27)
InChIKeyYATDVBALPODBJT-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.00
Rot. Bonds9

About 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate

2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 28694393) has the molecular formula C25H31NO8S and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
PubChem CID28694393
Molecular FormulaC25H31NO8S
Molecular Weight505.59 g/mol
Exact Mass505.18
IUPAC Name2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)OC2CCCCC2)c1C
InChIInChI=1S/C25H31NO8S/c1-6-33-24(28)19-14(2)21(25(29)34-16-10-8-7-9-11-16)35-23(19)26-22(27)15-12-17(30-3)20(32-5)18(13-15)31-4/h12-13,16H,6-11H2,1-5H3,(H,26,27)
InChIKeyYATDVBALPODBJT-UHFFFAOYSA-N
XLogP5.00
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate 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

ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2898218
2-O-cyclohexyl 4-O-ethyl 5-[(4-methoxy-4-oxobutanoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694353
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 28694431
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694408
methyl 4-methyl-5-(piperidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1131623
ethyl 4-methyl-5-(2-phenylethylcarbamoyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 17062172
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
CID 28694410
ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4128602
dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2933338
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766

Frequently Asked Questions

What is the IUPAC name of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate (CID 28694393) is 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)OC2CCCCC2)c1C.
What is the InChIKey of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is YATDVBALPODBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO8S/c1-6-33-24(28)19-14(2)21(25(29)34-16-10-8-7-9-11-16)35-23(19)26-22(27)15-12-17(30-3)20(32-5)18(13-15)31-4/h12-13,16H,6-11H2,1-5H3,(H,26,27).
What are the key properties of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 505.59 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 28694393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).