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

C23H31N3O3S — CID 3652944

IUPACethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(CN(C)C)c1-c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-4-29-23(28)21-20(17-11-7-5-8-12-17)18(15-25(2)3)30-22(21)24-19(27)16-26-13-9-6-10-14-26/h5,7-8,11-12H,4,6,9-10,13-16H2,1-3H3,(H,24,27)
InChIKeyZABIMHRWORHDFC-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.08
Rot. Bonds8

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

ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate (PubChem CID 3652944) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
PubChem CID3652944
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Nameethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(CN(C)C)c1-c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-4-29-23(28)21-20(17-11-7-5-8-12-17)18(15-25(2)3)30-22(21)24-19(27)16-26-13-9-6-10-14-26/h5,7-8,11-12H,4,6,9-10,13-16H2,1-3H3,(H,24,27)
InChIKeyZABIMHRWORHDFC-UHFFFAOYSA-N
XLogP4.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tinoridine
CID 5480
Tinoridine Hydrochloride
CID 134896
Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 207316
Ethyl 4,5-dimethyl-2-[(piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 691671
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(2-morpholinoacetamido)-, ethyl ester
CID 44008
6-methyl-2-[[(4-methylanilino)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2810963
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Ethyl 2-[(4-morpholinylacetyl)amino]-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1208310
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Methyl 2-amino-4-methyl-5-(phenethylcarbamoyl)thiophene-3-carboxylate
CID 2231873

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate (CID 3652944) is ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(CN(C)C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is ZABIMHRWORHDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-4-29-23(28)21-20(17-11-7-5-8-12-17)18(15-25(2)3)30-22(21)24-19(27)16-26-13-9-6-10-14-26/h5,7-8,11-12H,4,6,9-10,13-16H2,1-3H3,(H,24,27).
What are the key properties of ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate?
ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 429.59 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(dimethylamino)methyl]-4-phenyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3652944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).