methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate

C19H22N2O3S — CID 22197550

IUPACmethyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C19H22N2O3S/c1-13-16(14-8-4-3-5-9-14)17(19(23)24-2)18(25-13)20-15(22)12-21-10-6-7-11-21/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,22)
InChIKeyGSMYDGNQNDSEJC-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.54
Rot. Bonds5

About methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate

methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate (PubChem CID 22197550) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
PubChem CID22197550
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namemethyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C19H22N2O3S/c1-13-16(14-8-4-3-5-9-14)17(19(23)24-2)18(25-13)20-15(22)12-21-10-6-7-11-21/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,22)
InChIKeyGSMYDGNQNDSEJC-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194662
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199110
methyl 2-[[2-[4-(2-adamantyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22193922
methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199568
methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194853
methyl 5-methyl-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198562
methyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194480
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 27158130
methyl 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate (CID 22197550) is methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCCC2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is GSMYDGNQNDSEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-16(14-8-4-3-5-9-14)17(19(23)24-2)18(25-13)20-15(22)12-21-10-6-7-11-21/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,22).
What are the key properties of methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate?
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 22197550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).