ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate

C27H31N3O4S — CID 32697104

IUPACethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C27H31N3O4S/c1-4-34-27(32)24-23(20-8-6-5-7-9-20)18-35-26(24)28-25(31)19(2)29-14-16-30(17-15-29)21-10-12-22(33-3)13-11-21/h5-13,18-19H,4,14-17H2,1-3H3,(H,28,31)/t19-/m1/s1
InChIKeyFQRYCOGLFDMAQP-LJQANCHMSA-N
MW493.63 g/mol
LogP4.75
Rot. Bonds8

About ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 32697104) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID32697104
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Nameethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C27H31N3O4S/c1-4-34-27(32)24-23(20-8-6-5-7-9-20)18-35-26(24)28-25(31)19(2)29-14-16-30(17-15-29)21-10-12-22(33-3)13-11-21/h5-13,18-19H,4,14-17H2,1-3H3,(H,28,31)/t19-/m1/s1
InChIKeyFQRYCOGLFDMAQP-LJQANCHMSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198469
ethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198414
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 46304598
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1190314
methyl 4-(4-chlorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22198626
ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 16649000
ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3253574

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate (CID 32697104) is ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is FQRYCOGLFDMAQP-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-4-34-27(32)24-23(20-8-6-5-7-9-20)18-35-26(24)28-25(31)19(2)29-14-16-30(17-15-29)21-10-12-22(33-3)13-11-21/h5-13,18-19H,4,14-17H2,1-3H3,(H,28,31)/t19-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 32697104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).