N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide

C22H16FN3O3S — CID 45488043

IUPACN'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide
SMILESO=C(CC(=O)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1)Nc1ccccc1
InChIInChI=1S/C22H16FN3O3S/c23-16-12-15(26-21(28)13-20(27)25-14-4-2-1-3-5-14)6-7-18(16)29-19-8-10-24-17-9-11-30-22(17)19/h1-12H,13H2,(H,25,27)(H,26,28)
InChIKeyQWVYEFCLRGZMJR-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.20
Rot. Bonds6

About N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide

N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide (PubChem CID 45488043) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide.

Molecular Properties

Compound NameN'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide
PubChem CID45488043
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC NameN'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide
SMILESO=C(CC(=O)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1)Nc1ccccc1
InChIInChI=1S/C22H16FN3O3S/c23-16-12-15(26-21(28)13-20(27)25-14-4-2-1-3-5-14)6-7-18(16)29-19-8-10-24-17-9-11-30-22(17)19/h1-12H,13H2,(H,25,27)(H,26,28)
InChIKeyQWVYEFCLRGZMJR-UHFFFAOYSA-N
XLogP5.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide?
The IUPAC name of N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide (CID 45488043) is N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide.
What is the SMILES notation for N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide?
The canonical SMILES for N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide is O=C(CC(=O)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1)Nc1ccccc1.
What is the InChIKey of N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide?
The InChIKey is QWVYEFCLRGZMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c23-16-12-15(26-21(28)13-20(27)25-14-4-2-1-3-5-14)6-7-18(16)29-19-8-10-24-17-9-11-30-22(17)19/h1-12H,13H2,(H,25,27)(H,26,28).
What are the key properties of N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide?
N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide has a molecular weight of 421.45 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-N-phenylpropanediamide is sourced from PubChem (CID 45488043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).