N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C24H20FN3O3S2 — CID 11540273

IUPACN-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCC(O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C24H20FN3O3S2/c1-14(29)21-13-18-23(33-21)20(9-10-26-18)31-19-8-7-16(12-17(19)25)27-24(32)28-22(30)11-15-5-3-2-4-6-15/h2-10,12-14,29H,11H2,1H3,(H2,27,28,30,32)
InChIKeyBHSQJJXTIHCAAO-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.34
Rot. Bonds6

About N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 11540273) has the molecular formula C24H20FN3O3S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID11540273
Molecular FormulaC24H20FN3O3S2
Molecular Weight481.57 g/mol
Exact Mass481.09
IUPAC NameN-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCC(O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C24H20FN3O3S2/c1-14(29)21-13-18-23(33-21)20(9-10-26-18)31-19-8-7-16(12-17(19)25)27-24(32)28-22(30)11-15-5-3-2-4-6-15/h2-10,12-14,29H,11H2,1H3,(H2,27,28,30,32)
InChIKeyBHSQJJXTIHCAAO-UHFFFAOYSA-N
XLogP5.34
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide with MolForge

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Related Compounds

CID 25181472
CID 25181472
CID 24901704
CID 24901704
CID 11518616
CID 11518616
CID 11533908
CID 11533908
CID 11540508
CID 11540508
CID 11540724
CID 11540724
CID 11598848
CID 11598848
CID 11671030
CID 11671030
CID 11713310
CID 11713310
CID 24901699
CID 24901699
CID 24901700
CID 24901700
CID 24901701
CID 24901701

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 11540273) is N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is CC(O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is BHSQJJXTIHCAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S2/c1-14(29)21-13-18-23(33-21)20(9-10-26-18)31-19-8-7-16(12-17(19)25)27-24(32)28-22(30)11-15-5-3-2-4-6-15/h2-10,12-14,29H,11H2,1H3,(H2,27,28,30,32).
What are the key properties of N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 481.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 11540273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).