ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate

C23H24N2O5S — CID 19224458

IUPACethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1cc(C)cc(C)n1
InChIInChI=1S/C23H24N2O5S/c1-6-30-23(27)20-16(15-7-8-18(28-4)19(11-15)29-5)12-31-22(20)25-21(26)17-10-13(2)9-14(3)24-17/h7-12H,6H2,1-5H3,(H,25,26)
InChIKeyJECSFLAYNSJKIG-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.87
Rot. Bonds7

About ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 19224458) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID19224458
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1cc(C)cc(C)n1
InChIInChI=1S/C23H24N2O5S/c1-6-30-23(27)20-16(15-7-8-18(28-4)19(11-15)29-5)12-31-22(20)25-21(26)17-10-13(2)9-14(3)24-17/h7-12H,6H2,1-5H3,(H,25,26)
InChIKeyJECSFLAYNSJKIG-UHFFFAOYSA-N
XLogP4.87
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19224453
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 12005397
ethyl 4-(3,4-dimethoxyphenyl)-2-(methylcarbamothioylamino)thiophene-3-carboxylate
CID 8654567
ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 3611949
ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693481
trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28698161
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565
ethyl 2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 994819
ethyl 4-(3,4-dimethoxyphenyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 5234809
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
CID 4095038

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate (CID 19224458) is ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1cc(C)cc(C)n1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is JECSFLAYNSJKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-6-30-23(27)20-16(15-7-8-18(28-4)19(11-15)29-5)12-31-22(20)25-21(26)17-10-13(2)9-14(3)24-17/h7-12H,6H2,1-5H3,(H,25,26).
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19224458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).