3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide

C24H22FN3O3S — CID 1004124

IUPAC3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)cc1OC
InChIInChI=1S/C24H22FN3O3S/c1-30-19-10-3-14(13-20(19)31-2)11-12-27-23(29)22-21(26)17-8-9-18(28-24(17)32-22)15-4-6-16(25)7-5-15/h3-10,13H,11-12,26H2,1-2H3,(H,27,29)
InChIKeyAOCBAGVIYKMQHJ-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.67
Rot. Bonds7

About 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1004124) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID1004124
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)cc1OC
InChIInChI=1S/C24H22FN3O3S/c1-30-19-10-3-14(13-20(19)31-2)11-12-27-23(29)22-21(26)17-8-9-18(28-24(17)32-22)15-4-6-16(25)7-5-15/h3-10,13H,11-12,26H2,1-2H3,(H,27,29)
InChIKeyAOCBAGVIYKMQHJ-UHFFFAOYSA-N
XLogP4.67
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 1004124) is 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(CCNC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)cc1OC.
What is the InChIKey of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is AOCBAGVIYKMQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-30-19-10-3-14(13-20(19)31-2)11-12-27-23(29)22-21(26)17-8-9-18(28-24(17)32-22)15-4-6-16(25)7-5-15/h3-10,13H,11-12,26H2,1-2H3,(H,27,29).
What are the key properties of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1004124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).