2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide

C24H30FN3OS — CID 165125995

IUPAC2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide
SMILESC.CCCC(C)CCc1ccc(C#N)c(F)c1.Cc1c(C(N)=O)cnc2ccsc12
InChIInChI=1S/C14H18FN.C9H8N2OS.CH4/c1-3-4-11(2)5-6-12-7-8-13(10-16)14(15)9-12;1-5-6(9(10)12)4-11-7-2-3-13-8(5)7;/h7-9,11H,3-6H2,1-2H3;2-4H,1H3,(H2,10,12);1H4
InChIKeyZMXNEQHTZIYEJG-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.41
Rot. Bonds6

About 2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide

2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide (PubChem CID 165125995) has the molecular formula C24H30FN3OS and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide
PubChem CID165125995
Molecular FormulaC24H30FN3OS
Molecular Weight427.59 g/mol
Exact Mass427.21
IUPAC Name2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide
SMILESC.CCCC(C)CCc1ccc(C#N)c(F)c1.Cc1c(C(N)=O)cnc2ccsc12
InChIInChI=1S/C14H18FN.C9H8N2OS.CH4/c1-3-4-11(2)5-6-12-7-8-13(10-16)14(15)9-12;1-5-6(9(10)12)4-11-7-2-3-13-8(5)7;/h7-9,11H,3-6H2,1-2H3;2-4H,1H3,(H2,10,12);1H4
InChIKeyZMXNEQHTZIYEJG-UHFFFAOYSA-N
XLogP6.41
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide (CID 165125995) is 2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide is C.CCCC(C)CCc1ccc(C#N)c(F)c1.Cc1c(C(N)=O)cnc2ccsc12.
What is the InChIKey of 2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is ZMXNEQHTZIYEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN.C9H8N2OS.CH4/c1-3-4-11(2)5-6-12-7-8-13(10-16)14(15)9-12;1-5-6(9(10)12)4-11-7-2-3-13-8(5)7;/h7-9,11H,3-6H2,1-2H3;2-4H,1H3,(H2,10,12);1H4.
What are the key properties of 2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide?
2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-methylhexyl)benzonitrile;methane;7-methylthieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 165125995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).