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

C21H27N3O3S — CID 8896365

IUPACethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc(-c2ccccc2)c1C
InChIInChI=1S/C21H27N3O3S/c1-4-27-21(26)18-15(2)19(16-8-6-5-7-9-16)28-20(18)22-17(25)14-24-12-10-23(3)11-13-24/h5-9H,4,10-14H2,1-3H3,(H,22,25)
InChIKeyDWZFUGJVUAGUCS-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.09
Rot. Bonds6

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

ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 8896365) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID8896365
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nameethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc(-c2ccccc2)c1C
InChIInChI=1S/C21H27N3O3S/c1-4-27-21(26)18-15(2)19(16-8-6-5-7-9-16)28-20(18)22-17(25)14-24-12-10-23(3)11-13-24/h5-9H,4,10-14H2,1-3H3,(H,22,25)
InChIKeyDWZFUGJVUAGUCS-UHFFFAOYSA-N
XLogP3.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(benzylamino)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817663
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
CID 45042437
ethyl 5-carbamoyl-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 17376706
ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 27158130
ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 39948659
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524519
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3968528
ethyl 5-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22197629
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 154859853

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 8896365) is ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc(-c2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is DWZFUGJVUAGUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-27-21(26)18-15(2)19(16-8-6-5-7-9-16)28-20(18)22-17(25)14-24-12-10-23(3)11-13-24/h5-9H,4,10-14H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 8896365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).