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

C26H18FN3O3S2 — CID 24901715

IUPACN-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccoc4)sc23)c(F)c1
InChIInChI=1S/C26H18FN3O3S2/c27-19-13-18(29-26(34)30-24(31)12-16-4-2-1-3-5-16)6-7-21(19)33-22-8-10-28-20-14-23(35-25(20)22)17-9-11-32-15-17/h1-11,13-15H,12H2,(H2,29,30,31,34)
InChIKeyUAQMWLYIJXGSFM-UHFFFAOYSA-N
MW503.58 g/mol
LogP6.54
Rot. Bonds6

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

N-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901715) has the molecular formula C26H18FN3O3S2 and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID24901715
Molecular FormulaC26H18FN3O3S2
Molecular Weight503.58 g/mol
Exact Mass503.08
IUPAC NameN-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccoc4)sc23)c(F)c1
InChIInChI=1S/C26H18FN3O3S2/c27-19-13-18(29-26(34)30-24(31)12-16-4-2-1-3-5-16)6-7-21(19)33-22-8-10-28-20-14-23(35-25(20)22)17-9-11-32-15-17/h1-11,13-15H,12H2,(H2,29,30,31,34)
InChIKeyUAQMWLYIJXGSFM-UHFFFAOYSA-N
XLogP6.54
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 56.54
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-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24901715) is N-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccoc4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is UAQMWLYIJXGSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O3S2/c27-19-13-18(29-26(34)30-24(31)12-16-4-2-1-3-5-16)6-7-21(19)33-22-8-10-28-20-14-23(35-25(20)22)17-9-11-32-15-17/h1-11,13-15H,12H2,(H2,29,30,31,34).
What are the key properties of N-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 503.58 g/mol, XLogP of 6.54, 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-(furan-3-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).