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

C22H28N4O4S — CID 3921189

IUPACethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C22H28N4O4S/c1-4-30-22(29)18-15(2)19(20(28)23-16-8-6-5-7-9-16)31-21(18)24-17(27)14-26-12-10-25(3)11-13-26/h5-9H,4,10-14H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyCSEAICBGUWNOFL-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.67
Rot. Bonds7

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

ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 3921189) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID3921189
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Nameethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C22H28N4O4S/c1-4-30-22(29)18-15(2)19(20(28)23-16-8-6-5-7-9-16)31-21(18)24-17(27)14-26-12-10-25(3)11-13-26/h5-9H,4,10-14H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyCSEAICBGUWNOFL-UHFFFAOYSA-N
XLogP2.67
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Ethyl 4,5-dimethyl-2-[(piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 691671
6-methyl-2-[[(4-methylanilino)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2810963
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Methyl 2-amino-4-methyl-5-(phenethylcarbamoyl)thiophene-3-carboxylate
CID 2231873
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
Isopropyl 5-[(diethylamino)carbonyl]-4-methyl-2-{[phenyl(phenylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 3318459
Diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 1115164
Ethyl 4,5-dimethyl-2-[2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamido]thiophene-3-carboxylate
CID 2879510
methyl 4,5-dimethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 2896625
Methyl 4-methyl-2-(2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamido)thiophene-3-carboxylate
CID 53322984
Methyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1023160

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 3921189) is ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is CSEAICBGUWNOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-4-30-22(29)18-15(2)19(20(28)23-16-8-6-5-7-9-16)31-21(18)24-17(27)14-26-12-10-25(3)11-13-26/h5-9H,4,10-14H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 3921189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).