methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

C28H31N3O4S — CID 22199805

IUPACmethyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C28H31N3O4S/c1-34-23-12-10-22(11-13-23)24-20-36-27(26(24)28(33)35-2)29-25(32)19-31-17-15-30(16-18-31)14-6-9-21-7-4-3-5-8-21/h3-13,20H,14-19H2,1-2H3,(H,29,32)/b9-6+
InChIKeyOQUYLYVKEFLWOD-RMKNXTFCSA-N
MW505.64 g/mol
LogP4.48
Rot. Bonds9

About methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 22199805) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID22199805
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Namemethyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C28H31N3O4S/c1-34-23-12-10-22(11-13-23)24-20-36-27(26(24)28(33)35-2)29-25(32)19-31-17-15-30(16-18-31)14-6-9-21-7-4-3-5-8-21/h3-13,20H,14-19H2,1-2H3,(H,29,32)/b9-6+
InChIKeyOQUYLYVKEFLWOD-RMKNXTFCSA-N
XLogP4.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.48
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 4-(4-fluorophenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 6278450
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199509
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22199108
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22194951
methyl 4-(4-chlorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22198626
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630
methyl 4-ethyl-5-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199783
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199796
methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22198293
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 24593769
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17378458

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 22199805) is methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is OQUYLYVKEFLWOD-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-34-23-12-10-22(11-13-23)24-20-36-27(26(24)28(33)35-2)29-25(32)19-31-17-15-30(16-18-31)14-6-9-21-7-4-3-5-8-21/h3-13,20H,14-19H2,1-2H3,(H,29,32)/b9-6+.
What are the key properties of methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 22199805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).