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

C24H20FN3O3S2 — CID 87765837

IUPACN-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(CCO)sc23)c(F)c1
InChIInChI=1S/C24H20FN3O3S2/c25-18-13-16(27-24(32)28-22(30)12-15-4-2-1-3-5-15)6-7-20(18)31-21-8-10-26-19-14-17(9-11-29)33-23(19)21/h1-8,10,13-14,29H,9,11-12H2,(H2,27,28,30,32)
InChIKeyFCJXHSMZKCHEQB-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.82
Rot. Bonds7

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

N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 87765837) has the molecular formula C24H20FN3O3S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID87765837
Molecular FormulaC24H20FN3O3S2
Molecular Weight481.57 g/mol
Exact Mass481.09
IUPAC NameN-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(CCO)sc23)c(F)c1
InChIInChI=1S/C24H20FN3O3S2/c25-18-13-16(27-24(32)28-22(30)12-15-4-2-1-3-5-15)6-7-20(18)31-21-8-10-26-19-14-17(9-11-29)33-23(19)21/h1-8,10,13-14,29H,9,11-12H2,(H2,27,28,30,32)
InChIKeyFCJXHSMZKCHEQB-UHFFFAOYSA-N
XLogP4.82
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
CID 86604167
N-[[3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983263
N-[[3-fluoro-4-[2-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87541985
1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 87541943
N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983252
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 87546840
N-[[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 87541682
N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride
CID 87541808

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 87765837) is N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(CCO)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is FCJXHSMZKCHEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S2/c25-18-13-16(27-24(32)28-22(30)12-15-4-2-1-3-5-15)6-7-20(18)31-21-8-10-26-19-14-17(9-11-29)33-23(19)21/h1-8,10,13-14,29H,9,11-12H2,(H2,27,28,30,32).
What are the key properties of N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 481.57 g/mol, XLogP of 4.82, 7 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-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 87765837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).