2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile

C19H10F3N3O2S — CID 71896657

IUPAC2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile
SMILESCc1c(C(=O)C(C#N)c2nc3ccccc3o2)sc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C19H10F3N3O2S/c1-9-10-6-7-14(19(20,21)22)25-18(10)28-16(9)15(26)11(8-23)17-24-12-4-2-3-5-13(12)27-17/h2-7,11H,1H3
InChIKeyJLNQEMYFQBSOAY-UHFFFAOYSA-N
MW401.37 g/mol
LogP5.25
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile

2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile (PubChem CID 71896657) has the molecular formula C19H10F3N3O2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile
PubChem CID71896657
Molecular FormulaC19H10F3N3O2S
Molecular Weight401.37 g/mol
Exact Mass401.04
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile
SMILESCc1c(C(=O)C(C#N)c2nc3ccccc3o2)sc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C19H10F3N3O2S/c1-9-10-6-7-14(19(20,21)22)25-18(10)28-16(9)15(26)11(8-23)17-24-12-4-2-3-5-13(12)27-17/h2-7,11H,1H3
InChIKeyJLNQEMYFQBSOAY-UHFFFAOYSA-N
XLogP5.25
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile (CID 71896657) is 2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile is Cc1c(C(=O)C(C#N)c2nc3ccccc3o2)sc2nc(C(F)(F)F)ccc12.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile?
The InChIKey is JLNQEMYFQBSOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N3O2S/c1-9-10-6-7-14(19(20,21)22)25-18(10)28-16(9)15(26)11(8-23)17-24-12-4-2-3-5-13(12)27-17/h2-7,11H,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile?
2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile has a molecular weight of 401.37 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71896657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).