3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide

C20H22N4O3S — CID 25004905

IUPAC3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide
SMILESCN(C)C(=O)CCCc1ccc(Oc2ccnc3sc(C(N)=O)c(N)c23)cc1
InChIInChI=1S/C20H22N4O3S/c1-24(2)15(25)5-3-4-12-6-8-13(9-7-12)27-14-10-11-23-20-16(14)17(21)18(28-20)19(22)26/h6-11H,3-5,21H2,1-2H3,(H2,22,26)
InChIKeyKWUVZRHCCMOOPK-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.18
Rot. Bonds7

About 3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 25004905) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID25004905
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide
SMILESCN(C)C(=O)CCCc1ccc(Oc2ccnc3sc(C(N)=O)c(N)c23)cc1
InChIInChI=1S/C20H22N4O3S/c1-24(2)15(25)5-3-4-12-6-8-13(9-7-12)27-14-10-11-23-20-16(14)17(21)18(28-20)19(22)26/h6-11H,3-5,21H2,1-2H3,(H2,22,26)
InChIKeyKWUVZRHCCMOOPK-UHFFFAOYSA-N
XLogP3.18
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide (CID 25004905) is 3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide is CN(C)C(=O)CCCc1ccc(Oc2ccnc3sc(C(N)=O)c(N)c23)cc1.
What is the InChIKey of 3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is KWUVZRHCCMOOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-24(2)15(25)5-3-4-12-6-8-13(9-7-12)27-14-10-11-23-20-16(14)17(21)18(28-20)19(22)26/h6-11H,3-5,21H2,1-2H3,(H2,22,26).
What are the key properties of 3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[4-(dimethylamino)-4-oxobutyl]phenoxy]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 25004905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).