ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate

C15H14Cl3NO5S — CID 21179857

IUPACethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)C(Cl)(Cl)Cl)C2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C15H14Cl3NO5S/c1-2-24-13(20)10-4-3-5-11(8-10)19(14(21)15(16,17)18)12-6-7-25(22,23)9-12/h3-8,12H,2,9H2,1H3
InChIKeyBGZXLABBJCYMTN-UHFFFAOYSA-N
MW426.71 g/mol
LogP2.88
Rot. Bonds4

About ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate

ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate (PubChem CID 21179857) has the molecular formula C15H14Cl3NO5S and a molecular weight of 426.71 g/mol. Its IUPAC name is ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate
PubChem CID21179857
Molecular FormulaC15H14Cl3NO5S
Molecular Weight426.71 g/mol
Exact Mass424.97
IUPAC Nameethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)C(Cl)(Cl)Cl)C2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C15H14Cl3NO5S/c1-2-24-13(20)10-4-3-5-11(8-10)19(14(21)15(16,17)18)12-6-7-25(22,23)9-12/h3-8,12H,2,9H2,1H3
InChIKeyBGZXLABBJCYMTN-UHFFFAOYSA-N
XLogP2.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.71
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
CID 102566492
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-ethoxybenzamide
CID 40505455
2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide
CID 21179846
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535771
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate
CID 8014856
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)benzamide
CID 43954723
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 43954685
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
CID 40505453
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(3-methylphenyl)benzamide
CID 9196286
2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 51711480

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate?
The IUPAC name of ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate (CID 21179857) is ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate is CCOC(=O)c1cccc(N(C(=O)C(Cl)(Cl)Cl)C2C=CS(=O)(=O)C2)c1.
What is the InChIKey of ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate?
The InChIKey is BGZXLABBJCYMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO5S/c1-2-24-13(20)10-4-3-5-11(8-10)19(14(21)15(16,17)18)12-6-7-25(22,23)9-12/h3-8,12H,2,9H2,1H3.
What are the key properties of ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate?
ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate has a molecular weight of 426.71 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)-(2,2,2-trichloroacetyl)amino]benzoate is sourced from PubChem (CID 21179857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).