4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide

C27H25FN4O5S — CID 87203918

IUPAC4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide
SMILESCOC1=CC2=NCC=C(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)C2=CC1(OC)C(N)=O
InChIInChI=1S/C27H25FN4O5S/c1-35-23-14-20-18(15-27(23,36-2)25(29)34)21(10-11-30-20)37-22-9-8-17(13-19(22)28)31-26(38)32-24(33)12-16-6-4-3-5-7-16/h3-10,13-15H,11-12H2,1-2H3,(H2,29,34)(H2,31,32,33,38)
InChIKeyQTQJWPUZCOTWTL-UHFFFAOYSA-N
MW536.59 g/mol
LogP2.94
Rot. Bonds8

About 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide

4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide (PubChem CID 87203918) has the molecular formula C27H25FN4O5S and a molecular weight of 536.59 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide
PubChem CID87203918
Molecular FormulaC27H25FN4O5S
Molecular Weight536.59 g/mol
Exact Mass536.15
IUPAC Name4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide
SMILESCOC1=CC2=NCC=C(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)C2=CC1(OC)C(N)=O
InChIInChI=1S/C27H25FN4O5S/c1-35-23-14-20-18(15-27(23,36-2)25(29)34)21(10-11-30-20)37-22-9-8-17(13-19(22)28)31-26(38)32-24(33)12-16-6-4-3-5-7-16/h3-10,13-15H,11-12H2,1-2H3,(H2,29,34)(H2,31,32,33,38)
InChIKeyQTQJWPUZCOTWTL-UHFFFAOYSA-N
XLogP2.94
TPSA124.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 52.94
H-Bond Donors ≤ 53
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 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide?
The IUPAC name of 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide (CID 87203918) is 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide.
What is the SMILES notation for 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide?
The canonical SMILES for 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide is COC1=CC2=NCC=C(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)C2=CC1(OC)C(N)=O.
What is the InChIKey of 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide?
The InChIKey is QTQJWPUZCOTWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O5S/c1-35-23-14-20-18(15-27(23,36-2)25(29)34)21(10-11-30-20)37-22-9-8-17(13-19(22)28)31-26(38)32-24(33)12-16-6-4-3-5-7-16/h3-10,13-15H,11-12H2,1-2H3,(H2,29,34)(H2,31,32,33,38).
What are the key properties of 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide?
4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide is sourced from PubChem (CID 87203918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).