[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C17H9Cl2F3N2O3S — CID 2346735

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H9Cl2F3N2O3S/c18-10-5-8(17(20,21)22)6-23-15(10)24-12(25)7-27-16(26)14-13(19)9-3-1-2-4-11(9)28-14/h1-6H,7H2,(H,23,24,25)
InChIKeyGSAKRFWPBXCHNB-UHFFFAOYSA-N
MW449.24 g/mol
LogP5.42
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2346735) has the molecular formula C17H9Cl2F3N2O3S and a molecular weight of 449.24 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2346735
Molecular FormulaC17H9Cl2F3N2O3S
Molecular Weight449.24 g/mol
Exact Mass447.97
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H9Cl2F3N2O3S/c18-10-5-8(17(20,21)22)6-23-15(10)24-12(25)7-27-16(26)14-13(19)9-3-1-2-4-11(9)28-14/h1-6H,7H2,(H,23,24,25)
InChIKeyGSAKRFWPBXCHNB-UHFFFAOYSA-N
XLogP5.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.24
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2346735) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is GSAKRFWPBXCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O3S/c18-10-5-8(17(20,21)22)6-23-15(10)24-12(25)7-27-16(26)14-13(19)9-3-1-2-4-11(9)28-14/h1-6H,7H2,(H,23,24,25).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 449.24 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2346735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).