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

C25H21FN4O3S2 — CID 11540724

IUPAC7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide
SMILESCN(C)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C25H21FN4O3S2/c1-30(2)24(32)21-14-18-23(35-21)20(10-11-27-18)33-19-9-8-16(13-17(19)26)28-25(34)29-22(31)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H2,28,29,31,34)
InChIKeyFVIIFUOCWXBFMO-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.99
Rot. Bonds6

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

7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide (PubChem CID 11540724) has the molecular formula C25H21FN4O3S2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide
PubChem CID11540724
Molecular FormulaC25H21FN4O3S2
Molecular Weight508.60 g/mol
Exact Mass508.10
IUPAC Name7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide
SMILESCN(C)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C25H21FN4O3S2/c1-30(2)24(32)21-14-18-23(35-21)20(10-11-27-18)33-19-9-8-16(13-17(19)26)28-25(34)29-22(31)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H2,28,29,31,34)
InChIKeyFVIIFUOCWXBFMO-UHFFFAOYSA-N
XLogP4.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
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,N-dimethylthieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide (CID 11540724) is 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide is CN(C)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is FVIIFUOCWXBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S2/c1-30(2)24(32)21-14-18-23(35-21)20(10-11-27-18)33-19-9-8-16(13-17(19)26)28-25(34)29-22(31)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H2,28,29,31,34).
What are the key properties of 7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide?
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-dimethylthieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 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,N-dimethylthieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 11540724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).