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

C22H16FN3O2S2 — CID 24901699

IUPACN-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
InChIInChI=1S/C22H16FN3O2S2/c23-16-13-15(25-22(29)26-20(27)12-14-4-2-1-3-5-14)6-7-18(16)28-19-8-10-24-17-9-11-30-21(17)19/h1-11,13H,12H2,(H2,25,26,27,29)
InChIKeyDNBVMOXDARBOEE-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.28
Rot. Bonds5

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

N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide (PubChem CID 24901699) has the molecular formula C22H16FN3O2S2 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide
PubChem CID24901699
Molecular FormulaC22H16FN3O2S2
Molecular Weight437.52 g/mol
Exact Mass437.07
IUPAC NameN-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
InChIInChI=1S/C22H16FN3O2S2/c23-16-13-15(25-22(29)26-20(27)12-14-4-2-1-3-5-14)6-7-18(16)28-19-8-10-24-17-9-11-30-21(17)19/h1-11,13H,12H2,(H2,25,26,27,29)
InChIKeyDNBVMOXDARBOEE-UHFFFAOYSA-N
XLogP5.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide (CID 24901699) is N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide?
The InChIKey is DNBVMOXDARBOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S2/c23-16-13-15(25-22(29)26-20(27)12-14-4-2-1-3-5-14)6-7-18(16)28-19-8-10-24-17-9-11-30-21(17)19/h1-11,13H,12H2,(H2,25,26,27,29).
What are the key properties of N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide?
N-[(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamothioyl]-2-phenylacetamide has a molecular weight of 437.52 g/mol, XLogP of 5.28, 5 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)carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).