ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate

C16H21NO4S — CID 19318471

IUPACethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
SMILESCCCC(=O)Nc1cccc(SCC(=O)CC(=O)OCC)c1
InChIInChI=1S/C16H21NO4S/c1-3-6-15(19)17-12-7-5-8-14(9-12)22-11-13(18)10-16(20)21-4-2/h5,7-9H,3-4,6,10-11H2,1-2H3,(H,17,19)
InChIKeyPACUBLIOUMCNCY-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.04
Rot. Bonds9

About ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate

ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate (PubChem CID 19318471) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
PubChem CID19318471
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nameethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
SMILESCCCC(=O)Nc1cccc(SCC(=O)CC(=O)OCC)c1
InChIInChI=1S/C16H21NO4S/c1-3-6-15(19)17-12-7-5-8-14(9-12)22-11-13(18)10-16(20)21-4-2/h5,7-9H,3-4,6,10-11H2,1-2H3,(H,17,19)
InChIKeyPACUBLIOUMCNCY-UHFFFAOYSA-N
XLogP3.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
CID 19318417
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]butanamide
CID 19318390
ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
CID 19318472
ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate
CID 19318477
ethyl 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetate
CID 19318459
ethyl 2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetate
CID 19318458
N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19299435
N-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]butanamide
CID 18912435
ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
CID 60644018
N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 18901591
N-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18903057
N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 18901579

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate (CID 19318471) is ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate is CCCC(=O)Nc1cccc(SCC(=O)CC(=O)OCC)c1.
What is the InChIKey of ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate?
The InChIKey is PACUBLIOUMCNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-6-15(19)17-12-7-5-8-14(9-12)22-11-13(18)10-16(20)21-4-2/h5,7-9H,3-4,6,10-11H2,1-2H3,(H,17,19).
What are the key properties of ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate?
ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate has a molecular weight of 323.41 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 19318471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).