(E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

C24H27NO4S — CID 6448290

IUPAC(E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCCc1ccc2c(c1)Sc1ccccc1/C2=C\CCN(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23NS.C4H4O4/c1-4-15-11-12-18-16(9-7-13-21(2)3)17-8-5-6-10-19(17)22-20(18)14-15;5-3(6)1-2-4(7)8/h5-6,8-12,14H,4,7,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b16-9+;2-1+
InChIKeyHJMMBPJBADWZEV-VHYFPUBTSA-N
MW425.55 g/mol
LogP4.81
Rot. Bonds6

About (E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

(E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 6448290) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID6448290
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name(E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCCc1ccc2c(c1)Sc1ccccc1/C2=C\CCN(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23NS.C4H4O4/c1-4-15-11-12-18-16(9-7-13-21(2)3)17-8-5-6-10-19(17)22-20(18)14-15;5-3(6)1-2-4(7)8/h5-6,8-12,14H,4,7,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b16-9+;2-1+
InChIKeyHJMMBPJBADWZEV-VHYFPUBTSA-N
XLogP4.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.81
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (CID 6448290) is (E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is CCc1ccc2c(c1)Sc1ccccc1/C2=C\CCN(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is HJMMBPJBADWZEV-VHYFPUBTSA-N. The full InChI is InChI=1S/C20H23NS.C4H4O4/c1-4-15-11-12-18-16(9-7-13-21(2)3)17-8-5-6-10-19(17)22-20(18)14-15;5-3(6)1-2-4(7)8/h5-6,8-12,14H,4,7,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b16-9+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
(E)-but-2-enedioic acid;(3E)-3-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 425.55 g/mol, XLogP of 4.81, 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-(3-ethylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6448290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).