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

C27H18FN3O4S2 — CID 24901701

IUPACN-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)c4ccco4)sc23)c(F)c1
InChIInChI=1S/C27H18FN3O4S2/c28-18-14-17(30-27(36)31-24(32)13-16-5-2-1-3-6-16)8-9-20(18)35-22-10-11-29-19-15-23(37-26(19)22)25(33)21-7-4-12-34-21/h1-12,14-15H,13H2,(H2,30,31,32,36)
InChIKeyJENNUAZOMOUEKD-UHFFFAOYSA-N
MW531.59 g/mol
LogP6.11
Rot. Bonds7

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

N-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901701) has the molecular formula C27H18FN3O4S2 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID24901701
Molecular FormulaC27H18FN3O4S2
Molecular Weight531.59 g/mol
Exact Mass531.07
IUPAC NameN-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)c4ccco4)sc23)c(F)c1
InChIInChI=1S/C27H18FN3O4S2/c28-18-14-17(30-27(36)31-24(32)13-16-5-2-1-3-6-16)8-9-20(18)35-22-10-11-29-19-15-23(37-26(19)22)25(33)21-7-4-12-34-21/h1-12,14-15H,13H2,(H2,30,31,32,36)
InChIKeyJENNUAZOMOUEKD-UHFFFAOYSA-N
XLogP6.11
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Glesatinib
CID 25181472
Thieno[3,2-b]pyridine-based inhibitor, 8a
CID 11518616
Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
3-(3-Fluoro-4-{[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11540273
Thieno[3,2-b]pyridine-based inhibitor, 8b
CID 11540508
1-(4-(2-(Dimethylcarbamoyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11540724
1-(4-(2-(Thiazol-2-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11598848
3-(3-Fluoro-4-{[2-(pyrrolidin-1-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11671030
N-(3-Fluoro-4-(thieno[3,2-b]pyridin-7-yloxy)phenylcarbamothioyl)-2-phenylacetamide
CID 24901699
1-(4-(2-(Methylthio)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 24901700
Thieno[3,2-b]pyridine-based inhibitor, 6e
CID 24901702
3-(3-Fluoro-4-{[2-(pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901709

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24901701) is N-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)c4ccco4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is JENNUAZOMOUEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN3O4S2/c28-18-14-17(30-27(36)31-24(32)13-16-5-2-1-3-6-16)8-9-20(18)35-22-10-11-29-19-15-23(37-26(19)22)25(33)21-7-4-12-34-21/h1-12,14-15H,13H2,(H2,30,31,32,36).
What are the key properties of N-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 531.59 g/mol, XLogP of 6.11, 7 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-(furan-2-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).