ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate

C20H22F3NO6S2 — CID 151928124

IUPACethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1sccc1N(Cc1ccc(OC)cc1)S(=O)(=O)C(F)(F)F)C(C)=O
InChIInChI=1S/C20H22F3NO6S2/c1-4-30-19(26)16(13(2)25)11-18-17(9-10-31-18)24(32(27,28)20(21,22)23)12-14-5-7-15(29-3)8-6-14/h5-10,16H,4,11-12H2,1-3H3
InChIKeySYFCLVZRRZZPKI-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.92
Rot. Bonds10

About ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate

ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate (PubChem CID 151928124) has the molecular formula C20H22F3NO6S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate
PubChem CID151928124
Molecular FormulaC20H22F3NO6S2
Molecular Weight493.53 g/mol
Exact Mass493.08
IUPAC Nameethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1sccc1N(Cc1ccc(OC)cc1)S(=O)(=O)C(F)(F)F)C(C)=O
InChIInChI=1S/C20H22F3NO6S2/c1-4-30-19(26)16(13(2)25)11-18-17(9-10-31-18)24(32(27,28)20(21,22)23)12-14-5-7-15(29-3)8-6-14/h5-10,16H,4,11-12H2,1-3H3
InChIKeySYFCLVZRRZZPKI-UHFFFAOYSA-N
XLogP3.92
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate (CID 151928124) is ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate is CCOC(=O)C(Cc1sccc1N(Cc1ccc(OC)cc1)S(=O)(=O)C(F)(F)F)C(C)=O.
What is the InChIKey of ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate?
The InChIKey is SYFCLVZRRZZPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO6S2/c1-4-30-19(26)16(13(2)25)11-18-17(9-10-31-18)24(32(27,28)20(21,22)23)12-14-5-7-15(29-3)8-6-14/h5-10,16H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate?
ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate has a molecular weight of 493.53 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate is sourced from PubChem (CID 151928124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).