1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane

C28H27F3N4OS — CID 171522220

IUPAC1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane
SMILESC.CC.N#CC1C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN1C(=O)c1sc2ncccc2c1N
InChIInChI=1S/C25H17F3N4OS.C2H6.CH4/c26-25(27,28)17-9-7-15(8-10-17)14-3-5-16(6-4-14)19-13-32(20(19)12-29)24(33)22-21(30)18-2-1-11-31-23(18)34-22;1-2;/h1-11,19-20H,13,30H2;1-2H3;1H4
InChIKeyKYZCKFDYRQOKSC-UHFFFAOYSA-N
MW524.61 g/mol
LogP7.36
Rot. Bonds3

About 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane

1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane (PubChem CID 171522220) has the molecular formula C28H27F3N4OS and a molecular weight of 524.61 g/mol. Its IUPAC name is 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane.

Molecular Properties

Compound Name1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane
PubChem CID171522220
Molecular FormulaC28H27F3N4OS
Molecular Weight524.61 g/mol
Exact Mass524.19
IUPAC Name1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane
SMILESC.CC.N#CC1C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN1C(=O)c1sc2ncccc2c1N
InChIInChI=1S/C25H17F3N4OS.C2H6.CH4/c26-25(27,28)17-9-7-15(8-10-17)14-3-5-16(6-4-14)19-13-32(20(19)12-29)24(33)22-21(30)18-2-1-11-31-23(18)34-22;1-2;/h1-11,19-20H,13,30H2;1-2H3;1H4
InChIKeyKYZCKFDYRQOKSC-UHFFFAOYSA-N
XLogP7.36
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane?
The IUPAC name of 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane (CID 171522220) is 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane.
What is the SMILES notation for 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane?
The canonical SMILES for 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane is C.CC.N#CC1C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN1C(=O)c1sc2ncccc2c1N.
What is the InChIKey of 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane?
The InChIKey is KYZCKFDYRQOKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4OS.C2H6.CH4/c26-25(27,28)17-9-7-15(8-10-17)14-3-5-16(6-4-14)19-13-32(20(19)12-29)24(33)22-21(30)18-2-1-11-31-23(18)34-22;1-2;/h1-11,19-20H,13,30H2;1-2H3;1H4.
What are the key properties of 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane?
1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane has a molecular weight of 524.61 g/mol, XLogP of 7.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane is sourced from PubChem (CID 171522220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).