ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate

C19H14F3NO4S — CID 169489528

IUPACethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2cc(O)ccc12
InChIInChI=1S/C19H14F3NO4S/c1-2-27-18(26)15-13-7-6-12(24)9-14(13)28-17(15)23-16(25)10-4-3-5-11(8-10)19(20,21)22/h3-9,24H,2H2,1H3,(H,23,25)
InChIKeyYHSMPWWWJXROFD-UHFFFAOYSA-N
MW409.39 g/mol
LogP5.05
Rot. Bonds4

About ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate

ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 169489528) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID169489528
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Nameethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2cc(O)ccc12
InChIInChI=1S/C19H14F3NO4S/c1-2-27-18(26)15-13-7-6-12(24)9-14(13)28-17(15)23-16(25)10-4-3-5-11(8-10)19(20,21)22/h3-9,24H,2H2,1H3,(H,23,25)
InChIKeyYHSMPWWWJXROFD-UHFFFAOYSA-N
XLogP5.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate (CID 169489528) is ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2cc(O)ccc12.
What is the InChIKey of ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is YHSMPWWWJXROFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c1-2-27-18(26)15-13-7-6-12(24)9-14(13)28-17(15)23-16(25)10-4-3-5-11(8-10)19(20,21)22/h3-9,24H,2H2,1H3,(H,23,25).
What are the key properties of ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 169489528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).