3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate

C18H21NO5S — CID 84559948

IUPAC3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)OCCCNC(=O)c2cccs2)cc1
InChIInChI=1S/C18H21NO5S/c1-2-22-14-6-8-15(9-7-14)24-13-17(20)23-11-4-10-19-18(21)16-5-3-12-25-16/h3,5-9,12H,2,4,10-11,13H2,1H3,(H,19,21)
InChIKeyCXPOENBKPKITST-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.89
Rot. Bonds10

About 3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate

3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate (PubChem CID 84559948) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate
PubChem CID84559948
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)OCCCNC(=O)c2cccs2)cc1
InChIInChI=1S/C18H21NO5S/c1-2-22-14-6-8-15(9-7-14)24-13-17(20)23-11-4-10-19-18(21)16-5-3-12-25-16/h3,5-9,12H,2,4,10-11,13H2,1H3,(H,19,21)
InChIKeyCXPOENBKPKITST-UHFFFAOYSA-N
XLogP2.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(thiophene-2-carbonylamino)propanoate
CID 91704806
N-(3-pyridin-4-yloxypropyl)thiophene-2-carboxamide
CID 15231495
3-(thiophene-2-carbonylamino)propyl acetate
CID 84560045
N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111274998
N-[2-(N-acetyl-4-ethoxyanilino)ethyl]thiophene-2-carboxamide
CID 113060835
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-[2-(3,5-dimethylphenoxy)ethyl]thiophene-2-carboxamide
CID 30865920
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 9066239
N-[3-(2-methylpropoxy)propyl]thiophene-2-carboxamide
CID 60715014
3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate
CID 84558990
N-[3-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 31285107
3-(thiophene-2-carbonylamino)propyl 3-(3,4-dimethoxyphenyl)propanoate
CID 84559141

Frequently Asked Questions

What is the IUPAC name of 3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate?
The IUPAC name of 3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate (CID 84559948) is 3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate.
What is the SMILES notation for 3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate?
The canonical SMILES for 3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate is CCOc1ccc(OCC(=O)OCCCNC(=O)c2cccs2)cc1.
What is the InChIKey of 3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate?
The InChIKey is CXPOENBKPKITST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-2-22-14-6-8-15(9-7-14)24-13-17(20)23-11-4-10-19-18(21)16-5-3-12-25-16/h3,5-9,12H,2,4,10-11,13H2,1H3,(H,19,21).
What are the key properties of 3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate?
3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate has a molecular weight of 363.44 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate is sourced from PubChem (CID 84559948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).