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

C25H21FN4O3S2 — CID 73309223

IUPACN-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCON=C(C)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C25H21FN4O3S2/c1-15(30-32-2)22-14-19-24(35-22)21(10-11-27-19)33-20-9-8-17(13-18(20)26)28-25(34)29-23(31)12-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3,(H2,28,29,31,34)
InChIKeyUKQWZDPGMJLYLI-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.65
Rot. Bonds7

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

N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 73309223) has the molecular formula C25H21FN4O3S2 and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID73309223
Molecular FormulaC25H21FN4O3S2
Molecular Weight508.60 g/mol
Exact Mass508.10
IUPAC NameN-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCON=C(C)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C25H21FN4O3S2/c1-15(30-32-2)22-14-19-24(35-22)21(10-11-27-19)33-20-9-8-17(13-18(20)26)28-25(34)29-23(31)12-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3,(H2,28,29,31,34)
InChIKeyUKQWZDPGMJLYLI-UHFFFAOYSA-N
XLogP5.65
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 87541682
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-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 87541802
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 87546840
N-[[3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983263
N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide
CID 87542173
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

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 73309223) is N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is CON=C(C)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is UKQWZDPGMJLYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S2/c1-15(30-32-2)22-14-19-24(35-22)21(10-11-27-19)33-20-9-8-17(13-18(20)26)28-25(34)29-23(31)12-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3,(H2,28,29,31,34).
What are the key properties of N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 508.60 g/mol, XLogP of 5.65, 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-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 73309223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).