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'}

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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).