N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide

C21H20FN3O3S — CID 17446260

IUPACN-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide
SMILESCc1cc(C)c2c(NC(=O)c3ccc(F)cc3)c(C(=O)N3CCOCC3)sc2n1
InChIInChI=1S/C21H20FN3O3S/c1-12-11-13(2)23-20-16(12)17(24-19(26)14-3-5-15(22)6-4-14)18(29-20)21(27)25-7-9-28-10-8-25/h3-6,11H,7-10H2,1-2H3,(H,24,26)
InChIKeyWBKDDGBWEMDHPM-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.78
Rot. Bonds3

About N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide

N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide (PubChem CID 17446260) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide
PubChem CID17446260
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide
SMILESCc1cc(C)c2c(NC(=O)c3ccc(F)cc3)c(C(=O)N3CCOCC3)sc2n1
InChIInChI=1S/C21H20FN3O3S/c1-12-11-13(2)23-20-16(12)17(24-19(26)14-3-5-15(22)6-4-14)18(29-20)21(27)25-7-9-28-10-8-25/h3-6,11H,7-10H2,1-2H3,(H,24,26)
InChIKeyWBKDDGBWEMDHPM-UHFFFAOYSA-N
XLogP3.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide (CID 17446260) is N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide is Cc1cc(C)c2c(NC(=O)c3ccc(F)cc3)c(C(=O)N3CCOCC3)sc2n1.
What is the InChIKey of N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide?
The InChIKey is WBKDDGBWEMDHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-12-11-13(2)23-20-16(12)17(24-19(26)14-3-5-15(22)6-4-14)18(29-20)21(27)25-7-9-28-10-8-25/h3-6,11H,7-10H2,1-2H3,(H,24,26).
What are the key properties of N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide?
N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide has a molecular weight of 413.47 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 17446260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).