ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate

C14H19NO4S — CID 139667708

IUPACethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate
SMILESCCOC(=O)CSc1ccc(NC)c(C(=O)OCC)c1
InChIInChI=1S/C14H19NO4S/c1-4-18-13(16)9-20-10-6-7-12(15-3)11(8-10)14(17)19-5-2/h6-8,15H,4-5,9H2,1-3H3
InChIKeyWRFKARNFDHIURL-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.56
Rot. Bonds7

About ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate

ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate (PubChem CID 139667708) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate
PubChem CID139667708
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate
SMILESCCOC(=O)CSc1ccc(NC)c(C(=O)OCC)c1
InChIInChI=1S/C14H19NO4S/c1-4-18-13(16)9-20-10-6-7-12(15-3)11(8-10)14(17)19-5-2/h6-8,15H,4-5,9H2,1-3H3
InChIKeyWRFKARNFDHIURL-UHFFFAOYSA-N
XLogP2.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 54979960
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ethyl 2-bromo-5-ethylsulfanylbenzoate
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2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
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ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
CID 12993801
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
CID 10564709
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
CID 60644018
ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 36553918
ethyl 4-ethylsulfanyl-2-hydroxybenzoate
CID 91876432

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate?
The IUPAC name of ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate (CID 139667708) is ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate.
What is the SMILES notation for ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate?
The canonical SMILES for ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate is CCOC(=O)CSc1ccc(NC)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate?
The InChIKey is WRFKARNFDHIURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-18-13(16)9-20-10-6-7-12(15-3)11(8-10)14(17)19-5-2/h6-8,15H,4-5,9H2,1-3H3.
What are the key properties of ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate?
ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate has a molecular weight of 297.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-2-(methylamino)benzoate is sourced from PubChem (CID 139667708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).