N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C26H20FN5O2S2 — CID 127041351

IUPACN-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCn1ccnc1-c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2s1
InChIInChI=1S/C26H20FN5O2S2/c1-32-12-11-28-24(32)22-15-18-20(9-10-29-25(18)36-22)34-21-8-7-17(14-19(21)27)30-26(35)31-23(33)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H2,30,31,33,35)
InChIKeyZMZOKLZTXMCMNW-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.68
Rot. Bonds6

About N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 127041351) has the molecular formula C26H20FN5O2S2 and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID127041351
Molecular FormulaC26H20FN5O2S2
Molecular Weight517.61 g/mol
Exact Mass517.10
IUPAC NameN-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCn1ccnc1-c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2s1
InChIInChI=1S/C26H20FN5O2S2/c1-32-12-11-28-24(32)22-15-18-20(9-10-29-25(18)36-22)34-21-8-7-17(14-19(21)27)30-26(35)31-23(33)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H2,30,31,33,35)
InChIKeyZMZOKLZTXMCMNW-UHFFFAOYSA-N
XLogP5.68
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 127041351) is N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is Cn1ccnc1-c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2s1.
What is the InChIKey of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is ZMZOKLZTXMCMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2S2/c1-32-12-11-28-24(32)22-15-18-20(9-10-29-25(18)36-22)34-21-8-7-17(14-19(21)27)30-26(35)31-23(33)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H2,30,31,33,35).
What are the key properties of N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 517.61 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[2,3-b]pyridin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 127041351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).