methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate

C20H18N2O3S — CID 45104966

IUPACmethyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1NC(=O)Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-12-26-19(18(13)20(24)25-2)22-17(23)11-14-3-5-15(6-4-14)16-7-9-21-10-8-16/h3-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyMZFRCQRBHBNGFV-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.09
Rot. Bonds5

About methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate

methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 45104966) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID45104966
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namemethyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1NC(=O)Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-12-26-19(18(13)20(24)25-2)22-17(23)11-14-3-5-15(6-4-14)16-7-9-21-10-8-16/h3-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyMZFRCQRBHBNGFV-UHFFFAOYSA-N
XLogP4.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-pyridinylcarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 880938
Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
Methyl 3-(isonicotinamido)thiophene-2-carboxylate
CID 897624
Methyl 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]thiophene-3-carboxylate;dihydrochloride
CID 69442708
Ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
CID 874726
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910
Ethyl 5-acetyl-4-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 896008
Ethyl 2-({[(4-methyl-2-pyridinyl)amino]carbothioyl}amino)-5-phenyl-3-thiophenecarboxylate
CID 990430
N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]isonicotinamide
CID 1206996
Methyl 5-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1245092
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
Methyl 5-[(diethylamino)carbonyl]-2-(isonicotinoylamino)-4-methyl-3-thiophenecarboxylate
CID 1293939

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate (CID 45104966) is methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(C)csc1NC(=O)Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is MZFRCQRBHBNGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-12-26-19(18(13)20(24)25-2)22-17(23)11-14-3-5-15(6-4-14)16-7-9-21-10-8-16/h3-10,12H,11H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate?
methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 45104966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).