2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide

C25H19F2N3O3S — CID 10116627

IUPAC2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide
SMILESCNC(=O)Cc1cccc(Sc2ccc(NC3=C(c4cccc(F)c4F)C(=O)NC3=O)cc2)c1
InChIInChI=1S/C25H19F2N3O3S/c1-28-20(31)13-14-4-2-5-17(12-14)34-16-10-8-15(9-11-16)29-23-21(24(32)30-25(23)33)18-6-3-7-19(26)22(18)27/h2-12H,13H2,1H3,(H,28,31)(H2,29,30,32,33)
InChIKeyVUBXMKDARTUKGS-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.88
Rot. Bonds7

About 2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide

2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide (PubChem CID 10116627) has the molecular formula C25H19F2N3O3S and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide
PubChem CID10116627
Molecular FormulaC25H19F2N3O3S
Molecular Weight479.51 g/mol
Exact Mass479.11
IUPAC Name2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide
SMILESCNC(=O)Cc1cccc(Sc2ccc(NC3=C(c4cccc(F)c4F)C(=O)NC3=O)cc2)c1
InChIInChI=1S/C25H19F2N3O3S/c1-28-20(31)13-14-4-2-5-17(12-14)34-16-10-8-15(9-11-16)29-23-21(24(32)30-25(23)33)18-6-3-7-19(26)22(18)27/h2-12H,13H2,1H3,(H,28,31)(H2,29,30,32,33)
InChIKeyVUBXMKDARTUKGS-UHFFFAOYSA-N
XLogP3.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide?
The IUPAC name of 2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide (CID 10116627) is 2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide?
The canonical SMILES for 2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide is CNC(=O)Cc1cccc(Sc2ccc(NC3=C(c4cccc(F)c4F)C(=O)NC3=O)cc2)c1.
What is the InChIKey of 2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide?
The InChIKey is VUBXMKDARTUKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3S/c1-28-20(31)13-14-4-2-5-17(12-14)34-16-10-8-15(9-11-16)29-23-21(24(32)30-25(23)33)18-6-3-7-19(26)22(18)27/h2-12H,13H2,1H3,(H,28,31)(H2,29,30,32,33).
What are the key properties of 2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide?
2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide has a molecular weight of 479.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-(2,3-difluorophenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylphenyl]-N-methylacetamide is sourced from PubChem (CID 10116627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).