4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C24H29N3O6S — CID 3621563

IUPAC4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3O)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H29N3O6S/c1-4-14-33-24(31)21-16(3)20(23(30)32-5-2)22(34-21)25-19(29)15-26-10-12-27(13-11-26)17-8-6-7-9-18(17)28/h4,6-9,28H,1,5,10-15H2,2-3H3,(H,25,29)
InChIKeyNHRZWSXZEPSWEA-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.04
Rot. Bonds9

About 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3621563) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3621563
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3O)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H29N3O6S/c1-4-14-33-24(31)21-16(3)20(23(30)32-5-2)22(34-21)25-19(29)15-26-10-12-27(13-11-26)17-8-6-7-9-18(17)28/h4,6-9,28H,1,5,10-15H2,2-3H3,(H,25,29)
InChIKeyNHRZWSXZEPSWEA-UHFFFAOYSA-N
XLogP3.04
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 4852240
ethyl 2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685289
ethyl 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133209
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(cyclopropanecarbonylamino)piperidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 37468971
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 8014481
4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 30034814
ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4691794
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[(2-piperidin-1-ylacetyl)amino]thiophene-2-carboxylate
CID 21383079
ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 29325798
diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 31992939
ethyl 5-carbamoyl-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 17376706
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16554919

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3O)CC2)c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is NHRZWSXZEPSWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-4-14-33-24(31)21-16(3)20(23(30)32-5-2)22(34-21)25-19(29)15-26-10-12-27(13-11-26)17-8-6-7-9-18(17)28/h4,6-9,28H,1,5,10-15H2,2-3H3,(H,25,29).
What are the key properties of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 487.58 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3621563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).