[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate

C15H18ClNO5S — CID 7191756

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO5S/c1-2-21-15(20)17-13(18)10-22-14(19)4-3-9-23-12-7-5-11(16)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,17,18,20)
InChIKeyFXZWUPJQHXRSLI-UHFFFAOYSA-N
MW359.83 g/mol
LogP3.03
Rot. Bonds8

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 7191756) has the molecular formula C15H18ClNO5S and a molecular weight of 359.83 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
PubChem CID7191756
Molecular FormulaC15H18ClNO5S
Molecular Weight359.83 g/mol
Exact Mass359.06
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO5S/c1-2-21-15(20)17-13(18)10-22-14(19)4-3-9-23-12-7-5-11(16)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,17,18,20)
InChIKeyFXZWUPJQHXRSLI-UHFFFAOYSA-N
XLogP3.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.03
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

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191807
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191781
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578363
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (CID 7191756) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is CCOC(=O)NC(=O)COC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is FXZWUPJQHXRSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5S/c1-2-21-15(20)17-13(18)10-22-14(19)4-3-9-23-12-7-5-11(16)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,17,18,20).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 359.83 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 7191756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).