(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

C25H28FNO4S — CID 6446976

IUPAC(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCC(C)c1ccc2c(c1)/C(=C/CCN(C)C)c1ccc(F)cc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24FNS.C4H4O4/c1-14(2)15-7-10-20-19(12-15)17(6-5-11-23(3)4)18-9-8-16(22)13-21(18)24-20;5-3(6)1-2-4(7)8/h6-10,12-14H,5,11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b17-6+;2-1+
InChIKeyANSVQKDQEBVIKN-YSNUBWRRSA-N
MW457.57 g/mol
LogP5.51
Rot. Bonds6

About (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 6446976) has the molecular formula C25H28FNO4S and a molecular weight of 457.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID6446976
Molecular FormulaC25H28FNO4S
Molecular Weight457.57 g/mol
Exact Mass457.17
IUPAC Name(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCC(C)c1ccc2c(c1)/C(=C/CCN(C)C)c1ccc(F)cc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24FNS.C4H4O4/c1-14(2)15-7-10-20-19(12-15)17(6-5-11-23(3)4)18-9-8-16(22)13-21(18)24-20;5-3(6)1-2-4(7)8/h6-10,12-14H,5,11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b17-6+;2-1+
InChIKeyANSVQKDQEBVIKN-YSNUBWRRSA-N
XLogP5.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine 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

(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709
(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519
(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 50990471
(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 24843250
but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol
CID 3060041
(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840695
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944
(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 826540
3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 123702989
(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 827307
3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 5054837
(3Z)-N,N-dimethyl-3-(2-piperidin-1-ylthioxanthen-9-ylidene)propan-1-amine
CID 1044000

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (CID 6446976) is (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is CC(C)c1ccc2c(c1)/C(=C/CCN(C)C)c1ccc(F)cc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is ANSVQKDQEBVIKN-YSNUBWRRSA-N. The full InChI is InChI=1S/C21H24FNS.C4H4O4/c1-14(2)15-7-10-20-19(12-15)17(6-5-11-23(3)4)18-9-8-16(22)13-21(18)24-20;5-3(6)1-2-4(7)8/h6-10,12-14H,5,11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b17-6+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 457.57 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6446976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).