methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C27H31N3O4S — CID 22199568

IUPACmethyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOc1ccccc1N1CCN(CC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)CC1
InChIInChI=1S/C27H31N3O4S/c1-4-34-22-13-9-8-12-21(22)30-16-14-29(15-17-30)18-23(31)28-26-25(27(32)33-3)24(19(2)35-26)20-10-6-5-7-11-20/h5-13H,4,14-18H2,1-3H3,(H,28,31)
InChIKeyABKHOXPJOWKFCD-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.67
Rot. Bonds8

About methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 22199568) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID22199568
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Namemethyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOc1ccccc1N1CCN(CC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)CC1
InChIInChI=1S/C27H31N3O4S/c1-4-34-22-13-9-8-12-21(22)30-16-14-29(15-17-30)18-23(31)28-26-25(27(32)33-3)24(19(2)35-26)20-10-6-5-7-11-20/h5-13H,4,14-18H2,1-3H3,(H,28,31)
InChIKeyABKHOXPJOWKFCD-UHFFFAOYSA-N
XLogP4.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.67
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

methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199110
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 27158130
methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199587
methyl 5-methyl-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198562
methyl 2-[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194662
methyl 2-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655244
methyl 2-[[2-[4-(2-adamantyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22193922
methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194853
methyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194480
methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19227680
methyl 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 22199568) is methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOc1ccccc1N1CCN(CC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)CC1.
What is the InChIKey of methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is ABKHOXPJOWKFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-4-34-22-13-9-8-12-21(22)30-16-14-29(15-17-30)18-23(31)28-26-25(27(32)33-3)24(19(2)35-26)20-10-6-5-7-11-20/h5-13H,4,14-18H2,1-3H3,(H,28,31).
What are the key properties of methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22199568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).