(E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

C23H24FNO4S — CID 6448121

IUPAC(E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2cc(F)ccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20FNS.C4H4O4/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)22-13-14-9-10-15(20)12-18(14)16;5-3(6)1-2-4(7)8/h3-4,6-10,12H,5,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b16-7-;2-1+
InChIKeyXVIJGRQVAQLUBU-GCIBJTFMSA-N
MW429.51 g/mol
LogP4.53
Rot. Bonds5

About (E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

(E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 6448121) has the molecular formula C23H24FNO4S and a molecular weight of 429.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID6448121
Molecular FormulaC23H24FNO4S
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name(E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2cc(F)ccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20FNS.C4H4O4/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)22-13-14-9-10-15(20)12-18(14)16;5-3(6)1-2-4(7)8/h3-4,6-10,12H,5,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b16-7-;2-1+
InChIKeyXVIJGRQVAQLUBU-GCIBJTFMSA-N
XLogP4.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
N,N-dimethyl-N-{1-methyl-2-[2-(phenylsulfanyl)phenyl]ethyl}amine
CID 15945667
2-[4-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-1-piperazinyl]ethanol
CID 23723168
3-dibenzo[b,e]thiepin-11(6H)-ylidene-1-propanamine
CID 9549644
(Z)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 15945683
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, 3,8-difluoro-N,N-dimethyl-, fumarate (1:1)
CID 6433678
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N,2-trimethyl-, 5-oxide, maleate (1:1), (E)-
CID 6433782
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N,2-trimethyl-, 5,5-dioxide, maleate (1:1), (E)-
CID 6433786
Dibenzo(b,e)thiepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, 5,5-dioxide, fumarate (1:1)
CID 6433824
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N-dimethyl-, 5-oxide, maleate (1:1), (Z)-
CID 6433932
Dibenzo(b,e)thiepin-11-propanamine, 6,11-dihydro-N,N-dimethyl-11-phenyl-, (Z)-2-butenedioate (1:1)
CID 6435434
Dibenzo(b,e)thiepin-3-propanamine, 6,11-dihydro-N,N-dimethyl-11-phenyl-, (Z)-2-butenedioate (1:1)
CID 6435435

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (CID 6448121) is (E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1\c2cc(F)ccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is XVIJGRQVAQLUBU-GCIBJTFMSA-N. The full InChI is InChI=1S/C19H20FNS.C4H4O4/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)22-13-14-9-10-15(20)12-18(14)16;5-3(6)1-2-4(7)8/h3-4,6-10,12H,5,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b16-7-;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
(E)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 429.51 g/mol, XLogP of 4.53, 5 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-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6448121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).