(3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C18H13ClF3N3O3S — CID 166109261

IUPAC(3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESCOc1ccc(C(=O)N2CCc3sc(-c4noc(C(F)(F)F)n4)cc3C2)cc1Cl
InChIInChI=1S/C18H13ClF3N3O3S/c1-27-12-3-2-9(6-11(12)19)16(26)25-5-4-13-10(8-25)7-14(29-13)15-23-17(28-24-15)18(20,21)22/h2-3,6-7H,4-5,8H2,1H3
InChIKeyXAJLZIUIXWALLO-UHFFFAOYSA-N
MW443.83 g/mol
LogP4.68
Rot. Bonds3

About (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

(3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 166109261) has the molecular formula C18H13ClF3N3O3S and a molecular weight of 443.83 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
PubChem CID166109261
Molecular FormulaC18H13ClF3N3O3S
Molecular Weight443.83 g/mol
Exact Mass443.03
IUPAC Name(3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESCOc1ccc(C(=O)N2CCc3sc(-c4noc(C(F)(F)F)n4)cc3C2)cc1Cl
InChIInChI=1S/C18H13ClF3N3O3S/c1-27-12-3-2-9(6-11(12)19)16(26)25-5-4-13-10(8-25)7-14(29-13)15-23-17(28-24-15)18(20,21)22/h2-3,6-7H,4-5,8H2,1H3
InChIKeyXAJLZIUIXWALLO-UHFFFAOYSA-N
XLogP4.68
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 166109261) is (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is COc1ccc(C(=O)N2CCc3sc(-c4noc(C(F)(F)F)n4)cc3C2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is XAJLZIUIXWALLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3S/c1-27-12-3-2-9(6-11(12)19)16(26)25-5-4-13-10(8-25)7-14(29-13)15-23-17(28-24-15)18(20,21)22/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
(3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 443.83 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 166109261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).