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

C24H19FN4O3S2 — CID 11540508

IUPAC7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide
SMILESCNC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C24H19FN4O3S2/c1-26-23(31)20-13-17-22(34-20)19(9-10-27-17)32-18-8-7-15(12-16(18)25)28-24(33)29-21(30)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,26,31)(H2,28,29,30,33)
InChIKeyOEVGHYJRUBAZDE-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.64
Rot. Bonds6

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

7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide (PubChem CID 11540508) has the molecular formula C24H19FN4O3S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide
PubChem CID11540508
Molecular FormulaC24H19FN4O3S2
Molecular Weight494.57 g/mol
Exact Mass494.09
IUPAC Name7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide
SMILESCNC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C24H19FN4O3S2/c1-26-23(31)20-13-17-22(34-20)19(9-10-27-17)32-18-8-7-15(12-16(18)25)28-24(33)29-21(30)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,26,31)(H2,28,29,30,33)
InChIKeyOEVGHYJRUBAZDE-UHFFFAOYSA-N
XLogP4.64
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.64
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]-N-methylthieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide (CID 11540508) is 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide is CNC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is OEVGHYJRUBAZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3S2/c1-26-23(31)20-13-17-22(34-20)19(9-10-27-17)32-18-8-7-15(12-16(18)25)28-24(33)29-21(30)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,26,31)(H2,28,29,30,33).
What are the key properties of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide?
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-methylthieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 4.64, 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]-N-methylthieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 11540508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).