but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

C19H19F2NO4S — CID 67633163

IUPACbut-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(F)ccc1Sc1cccc(F)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H15F2NS.C4H4O4/c1-18(2)10-11-8-13(17)6-7-15(11)19-14-5-3-4-12(16)9-14;5-3(6)1-2-4(7)8/h3-9H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPBTFRZSTIIVRGT-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.89
Rot. Bonds6

About but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 67633163) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID67633163
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Namebut-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(F)ccc1Sc1cccc(F)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H15F2NS.C4H4O4/c1-18(2)10-11-8-13(17)6-7-15(11)19-14-5-3-4-12(16)9-14;5-3(6)1-2-4(7)8/h3-9H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPBTFRZSTIIVRGT-UHFFFAOYSA-N
XLogP3.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine;hydrochloride
CID 172885506
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 20841313
N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)sulfanyl-N-methylbenzamide
CID 15132119
3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
CID 79889362
1-(5-fluoro-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 63807135
4-fluoro-2-(3-fluorophenyl)sulfanylbenzoyl chloride
CID 54468098
1-[2-(2,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine;hydrochloride
CID 172713467
1-[5-chloro-2-(4-methylsulfanylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 67616832
ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate
CID 16641185
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54874794

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (CID 67633163) is but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is CN(C)Cc1cc(F)ccc1Sc1cccc(F)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is PBTFRZSTIIVRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NS.C4H4O4/c1-18(2)10-11-8-13(17)6-7-15(11)19-14-5-3-4-12(16)9-14;5-3(6)1-2-4(7)8/h3-9H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 395.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[5-fluoro-2-(3-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 67633163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).