ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate

C23H35NO4S — CID 15342122

IUPACethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
SMILESCCCCCCCCCCC#Cc1ccc(C(O)C(NC(C)=O)C(=O)OCC)s1
InChIInChI=1S/C23H35NO4S/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/h16-17,21-22,26H,4-13H2,1-3H3,(H,24,25)
InChIKeyFXNBJSHESOLFBB-UHFFFAOYSA-N
MW421.60 g/mol
LogP4.73
Rot. Bonds13

About ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate

ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate (PubChem CID 15342122) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
PubChem CID15342122
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Nameethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
SMILESCCCCCCCCCCC#Cc1ccc(C(O)C(NC(C)=O)C(=O)OCC)s1
InChIInChI=1S/C23H35NO4S/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/h16-17,21-22,26H,4-13H2,1-3H3,(H,24,25)
InChIKeyFXNBJSHESOLFBB-UHFFFAOYSA-N
XLogP4.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
CID 18372931
1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
CID 67741925
ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate
CID 18373028
ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate
CID 18372912
tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid
CID 18372965
5-undec-1-ynylthiophene-2-carbaldehyde
CID 18373132
ethyl 2-hydroxydec-4-ynoate
CID 101225070
ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate
CID 102050064
2-pent-1-ynyl-5-propan-2-ylthiophene
CID 129208121
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
ethyl 3-oct-1-ynylpyridine-2-carboxylate
CID 118976104
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate (CID 15342122) is ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate is CCCCCCCCCCC#Cc1ccc(C(O)C(NC(C)=O)C(=O)OCC)s1.
What is the InChIKey of ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate?
The InChIKey is FXNBJSHESOLFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4S/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/h16-17,21-22,26H,4-13H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate?
ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate has a molecular weight of 421.60 g/mol, XLogP of 4.73, 13 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-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate is sourced from PubChem (CID 15342122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).