ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C22H28N4O5S — CID 29325798

IUPACethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H28N4O5S/c1-4-31-22(30)18-14(2)19(20(29)23-3)32-21(18)24-17(28)13-25-9-11-26(12-10-25)15-5-7-16(27)8-6-15/h5-8,27H,4,9-13H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyYCGNNJWNQKKNLE-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.06
Rot. Bonds7

About ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 29325798) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID29325798
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Nameethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H28N4O5S/c1-4-31-22(30)18-14(2)19(20(29)23-3)32-21(18)24-17(28)13-25-9-11-26(12-10-25)15-5-7-16(27)8-6-15/h5-8,27H,4,9-13H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyYCGNNJWNQKKNLE-UHFFFAOYSA-N
XLogP2.06
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133209
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16554919
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
ethyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 4967999
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2682198
ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4691794
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3621563
methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 22198458
ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22198360
ethyl 2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133990
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22197370

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 29325798) is ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is YCGNNJWNQKKNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-4-31-22(30)18-14(2)19(20(29)23-3)32-21(18)24-17(28)13-25-9-11-26(12-10-25)15-5-7-16(27)8-6-15/h5-8,27H,4,9-13H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 29325798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).