methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

C24H18FN3O4S2 — CID 24901702

IUPACmethyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C24H18FN3O4S2/c1-31-23(30)20-13-17-22(34-20)19(9-10-26-17)32-18-8-7-15(12-16(18)25)27-24(33)28-21(29)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H2,27,28,29,33)
InChIKeyHWTXIWLPSDZEKV-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.07
Rot. Bonds6

About methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 24901702) has the molecular formula C24H18FN3O4S2 and a molecular weight of 495.56 g/mol. Its IUPAC name is methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID24901702
Molecular FormulaC24H18FN3O4S2
Molecular Weight495.56 g/mol
Exact Mass495.07
IUPAC Namemethyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C24H18FN3O4S2/c1-31-23(30)20-13-17-22(34-20)19(9-10-26-17)32-18-8-7-15(12-16(18)25)27-24(33)28-21(29)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H2,27,28,29,33)
InChIKeyHWTXIWLPSDZEKV-UHFFFAOYSA-N
XLogP5.07
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (CID 24901702) is methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is HWTXIWLPSDZEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4S2/c1-31-23(30)20-13-17-22(34-20)19(9-10-26-17)32-18-8-7-15(12-16(18)25)27-24(33)28-21(29)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H2,27,28,29,33).
What are the key properties of methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 24901702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).