methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

C28H31N3O4S — CID 22197390

IUPACmethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CN1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C28H31N3O4S/c1-18-5-6-19(2)23(15-18)24-17-36-27(26(24)28(34)35-4)29-25(33)16-30-11-13-31(14-12-30)22-9-7-21(8-10-22)20(3)32/h5-10,15,17H,11-14,16H2,1-4H3,(H,29,33)
InChIKeyIHYMKAWEPFJZHI-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.78
Rot. Bonds7

About methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 22197390) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
PubChem CID22197390
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Namemethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CN1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C28H31N3O4S/c1-18-5-6-19(2)23(15-18)24-17-36-27(26(24)28(34)35-4)29-25(33)16-30-11-13-31(14-12-30)22-9-7-21(8-10-22)20(3)32/h5-10,15,17H,11-14,16H2,1-4H3,(H,29,33)
InChIKeyIHYMKAWEPFJZHI-UHFFFAOYSA-N
XLogP4.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2,5-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199002
methyl 4-(2,5-dimethylphenyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 22197607
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22197096
methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22197757
methyl 4-(4-chlorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22198626
4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4748172
methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 84560515
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644229
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22196819
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16554919
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 22198674
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (CID 22197390) is methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CN1CCN(c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is IHYMKAWEPFJZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-18-5-6-19(2)23(15-18)24-17-36-27(26(24)28(34)35-4)29-25(33)16-30-11-13-31(14-12-30)22-9-7-21(8-10-22)20(3)32/h5-10,15,17H,11-14,16H2,1-4H3,(H,29,33).
What are the key properties of methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 22197390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).