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

C23H17FN4O3S2 — CID 11518616

IUPAC7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESNC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C23H17FN4O3S2/c24-15-11-14(27-23(32)28-20(29)10-13-4-2-1-3-5-13)6-7-17(15)31-18-8-9-26-16-12-19(22(25)30)33-21(16)18/h1-9,11-12H,10H2,(H2,25,30)(H2,27,28,29,32)
InChIKeyYGNICMCKWLGMLK-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.38
Rot. Bonds6

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

7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 11518616) has the molecular formula C23H17FN4O3S2 and a molecular weight of 480.55 g/mol. Its IUPAC name is 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID11518616
Molecular FormulaC23H17FN4O3S2
Molecular Weight480.55 g/mol
Exact Mass480.07
IUPAC Name7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESNC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C23H17FN4O3S2/c24-15-11-14(27-23(32)28-20(29)10-13-4-2-1-3-5-13)6-7-17(15)31-18-8-9-26-16-12-19(22(25)30)33-21(16)18/h1-9,11-12H,10H2,(H2,25,30)(H2,27,28,29,32)
InChIKeyYGNICMCKWLGMLK-UHFFFAOYSA-N
XLogP4.38
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.38
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 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (CID 11518616) is 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is NC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is YGNICMCKWLGMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3S2/c24-15-11-14(27-23(32)28-20(29)10-13-4-2-1-3-5-13)6-7-17(15)31-18-8-9-26-16-12-19(22(25)30)33-21(16)18/h1-9,11-12H,10H2,(H2,25,30)(H2,27,28,29,32).
What are the key properties of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 11518616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).