ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate

C23H37NO4S — CID 18372912

IUPACethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate
SMILESCCCCCCCCCC/C=C/c1ccc(C(O)C(NC(C)=O)C(=O)OCC)s1
InChIInChI=1S/C23H37NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-19-16-17-20(29-19)22(26)21(24-18(3)25)23(27)28-5-2/h14-17,21-22,26H,4-13H2,1-3H3,(H,24,25)/b15-14+
InChIKeyXFMVDFRMPLBUPV-CCEZHUSRSA-N
MW423.62 g/mol
LogP5.39
Rot. Bonds15

About ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate

ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate (PubChem CID 18372912) has the molecular formula C23H37NO4S and a molecular weight of 423.62 g/mol. Its IUPAC name is ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate
PubChem CID18372912
Molecular FormulaC23H37NO4S
Molecular Weight423.62 g/mol
Exact Mass423.24
IUPAC Nameethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate
SMILESCCCCCCCCCC/C=C/c1ccc(C(O)C(NC(C)=O)C(=O)OCC)s1
InChIInChI=1S/C23H37NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-19-16-17-20(29-19)22(26)21(24-18(3)25)23(27)28-5-2/h14-17,21-22,26H,4-13H2,1-3H3,(H,24,25)/b15-14+
InChIKeyXFMVDFRMPLBUPV-CCEZHUSRSA-N
XLogP5.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
CID 15342122
ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate
CID 102050064
ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate
CID 18373028
1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone
CID 102453845
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
N-[3-hydroxy-1-(4-hydroxyphenyl)hexadec-6-en-2-yl]acetamide
CID 163111408
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 102314551
(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6439079
N-[(E,2S,3R)-3-hydroxynonadec-5-en-2-yl]acetamide
CID 54753225
N-[(E,1R)-1-(2-methylphenyl)oct-2-enyl]acetamide
CID 101386838
methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate
CID 102264321
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate?
The IUPAC name of ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate (CID 18372912) is ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate is CCCCCCCCCC/C=C/c1ccc(C(O)C(NC(C)=O)C(=O)OCC)s1.
What is the InChIKey of ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate?
The InChIKey is XFMVDFRMPLBUPV-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H37NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-19-16-17-20(29-19)22(26)21(24-18(3)25)23(27)28-5-2/h14-17,21-22,26H,4-13H2,1-3H3,(H,24,25)/b15-14+.
What are the key properties of ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate?
ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate has a molecular weight of 423.62 g/mol, XLogP of 5.39, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 18372912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).