N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide

C26H18FN3O2S3 — CID 24901713

IUPACN-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccs4)sc23)c(F)c1
InChIInChI=1S/C26H18FN3O2S3/c27-18-14-17(29-26(33)30-24(31)13-16-5-2-1-3-6-16)8-9-20(18)32-21-10-11-28-19-15-23(35-25(19)21)22-7-4-12-34-22/h1-12,14-15H,13H2,(H2,29,30,31,33)
InChIKeyQUNNUMNERCPGKL-UHFFFAOYSA-N
MW519.65 g/mol
LogP7.01
Rot. Bonds6

About N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901713) has the molecular formula C26H18FN3O2S3 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID24901713
Molecular FormulaC26H18FN3O2S3
Molecular Weight519.65 g/mol
Exact Mass519.05
IUPAC NameN-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccs4)sc23)c(F)c1
InChIInChI=1S/C26H18FN3O2S3/c27-18-14-17(29-26(33)30-24(31)13-16-5-2-1-3-6-16)8-9-20(18)32-21-10-11-28-19-15-23(35-25(19)21)22-7-4-12-34-22/h1-12,14-15H,13H2,(H2,29,30,31,33)
InChIKeyQUNNUMNERCPGKL-UHFFFAOYSA-N
XLogP7.01
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24901713) is N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccs4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is QUNNUMNERCPGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O2S3/c27-18-14-17(29-26(33)30-24(31)13-16-5-2-1-3-6-16)8-9-20(18)32-21-10-11-28-19-15-23(35-25(19)21)22-7-4-12-34-22/h1-12,14-15H,13H2,(H2,29,30,31,33).
What are the key properties of N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 519.65 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-thiophen-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).