acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate

C22H29NO5S — CID 24811226

IUPACacetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
SMILESCC(=O)O.CCN(CC)CCOC(=O)C(C)c1ccc(C(=O)c2cccs2)cc1
InChIInChI=1S/C20H25NO3S.C2H4O2/c1-4-21(5-2)12-13-24-20(23)15(3)16-8-10-17(11-9-16)19(22)18-7-6-14-25-18;1-2(3)4/h6-11,14-15H,4-5,12-13H2,1-3H3;1H3,(H,3,4)
InChIKeyZCWBBKKUHNROHZ-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.06
Rot. Bonds9

About acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate

acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate (PubChem CID 24811226) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate.

Molecular Properties

Compound Nameacetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
PubChem CID24811226
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Nameacetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
SMILESCC(=O)O.CCN(CC)CCOC(=O)C(C)c1ccc(C(=O)c2cccs2)cc1
InChIInChI=1S/C20H25NO3S.C2H4O2/c1-4-21(5-2)12-13-24-20(23)15(3)16-8-10-17(11-9-16)19(22)18-7-6-14-25-18;1-2(3)4/h6-11,14-15H,4-5,12-13H2,1-3H3;1H3,(H,3,4)
InChIKeyZCWBBKKUHNROHZ-UHFFFAOYSA-N
XLogP4.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone
CID 70586978
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
CID 3060795
2-[butan-2-yl(ethyl)amino]-1-thiophen-2-ylethanone
CID 43795972
methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate
CID 102239616
2-(diethylamino)ethyl 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate;hydrochloride
CID 67460945
propyl (2R)-2-phenylpropanoate
CID 14926551
4-[ethyl(propan-2-yl)amino]-1-thiophen-2-ylbutan-1-one
CID 43792913
2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one
CID 174482837
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylpropan-1-one
CID 155387268
methyl 2-[4-(thiophene-2-carbonyl)phenyl]acetate
CID 21391799
2-(N-methylanilino)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 71558422

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The IUPAC name of acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate (CID 24811226) is acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate.
What is the SMILES notation for acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The canonical SMILES for acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate is CC(=O)O.CCN(CC)CCOC(=O)C(C)c1ccc(C(=O)c2cccs2)cc1.
What is the InChIKey of acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The InChIKey is ZCWBBKKUHNROHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S.C2H4O2/c1-4-21(5-2)12-13-24-20(23)15(3)16-8-10-17(11-9-16)19(22)18-7-6-14-25-18;1-2(3)4/h6-11,14-15H,4-5,12-13H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate has a molecular weight of 419.54 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(diethylamino)ethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate is sourced from PubChem (CID 24811226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).