ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate

C20H21NO5S — CID 19318477

IUPACethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1cccc(NC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C20H21NO5S/c1-3-26-19(23)12-16(22)13-27-18-9-5-7-15(11-18)21-20(24)14-6-4-8-17(10-14)25-2/h4-11H,3,12-13H2,1-2H3,(H,21,24)
InChIKeyIRYCTXWCZKEUOG-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.56
Rot. Bonds9

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

ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate (PubChem CID 19318477) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate
PubChem CID19318477
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1cccc(NC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C20H21NO5S/c1-3-26-19(23)12-16(22)13-27-18-9-5-7-15(11-18)21-20(24)14-6-4-8-17(10-14)25-2/h4-11H,3,12-13H2,1-2H3,(H,21,24)
InChIKeyIRYCTXWCZKEUOG-UHFFFAOYSA-N
XLogP3.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 19299539
ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318471
ethyl 2-[2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912864
butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18903375
2,6-dimethoxy-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299834
3-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18912879
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903335
N-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-methoxybenzamide
CID 19318774
ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
CID 19318472
N-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-3-methoxybenzamide
CID 19318801
N-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906799
ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate
CID 159554035

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate (CID 19318477) is ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1cccc(NC(=O)c2cccc(OC)c2)c1.
What is the InChIKey of ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate?
The InChIKey is IRYCTXWCZKEUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-26-19(23)12-16(22)13-27-18-9-5-7-15(11-18)21-20(24)14-6-4-8-17(10-14)25-2/h4-11H,3,12-13H2,1-2H3,(H,21,24).
What are the key properties of ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate?
ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate has a molecular weight of 387.46 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 19318477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).