3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate

C18H19Cl2NO4S — CID 84559146

IUPAC3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)OCCCNC(=O)c1cccs1
InChIInChI=1S/C18H19Cl2NO4S/c19-13-6-7-15(14(20)12-13)24-9-1-5-17(22)25-10-3-8-21-18(23)16-4-2-11-26-16/h2,4,6-7,11-12H,1,3,5,8-10H2,(H,21,23)
InChIKeyBGAMMNUWGNQHBQ-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.58
Rot. Bonds10

About 3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate

3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 84559146) has the molecular formula C18H19Cl2NO4S and a molecular weight of 416.33 g/mol. Its IUPAC name is 3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate
PubChem CID84559146
Molecular FormulaC18H19Cl2NO4S
Molecular Weight416.33 g/mol
Exact Mass415.04
IUPAC Name3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)OCCCNC(=O)c1cccs1
InChIInChI=1S/C18H19Cl2NO4S/c19-13-6-7-15(14(20)12-13)24-9-1-5-17(22)25-10-3-8-21-18(23)16-4-2-11-26-16/h2,4,6-7,11-12H,1,3,5,8-10H2,(H,21,23)
InChIKeyBGAMMNUWGNQHBQ-UHFFFAOYSA-N
XLogP4.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenoxy)ethyl 3-(thiophene-2-carbonylamino)propanoate
CID 31741424
3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate
CID 84558990
(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843773
3-(thiophene-2-carbonylamino)propyl 3-(3,4-dimethoxyphenyl)propanoate
CID 84559141
butyl 3-(thiophene-2-carbonylamino)propanoate
CID 91704806
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
3-(thiophene-2-carbonylamino)propyl acetate
CID 84560045
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
2-(2,4-dichlorophenoxy)-1-thiophen-2-ylethanone
CID 60625907
N-(3-pyridin-4-yloxypropyl)thiophene-2-carboxamide
CID 15231495
3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate
CID 84559948

Frequently Asked Questions

What is the IUPAC name of 3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of 3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate (CID 84559146) is 3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for 3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for 3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate is O=C(CCCOc1ccc(Cl)cc1Cl)OCCCNC(=O)c1cccs1.
What is the InChIKey of 3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is BGAMMNUWGNQHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4S/c19-13-6-7-15(14(20)12-13)24-9-1-5-17(22)25-10-3-8-21-18(23)16-4-2-11-26-16/h2,4,6-7,11-12H,1,3,5,8-10H2,(H,21,23).
What are the key properties of 3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate?
3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 416.33 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 84559146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).