(E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine

C24H28N2O4S — CID 6445961

IUPAC(E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine
SMILESCCSc1ccc2c(c1)C(CCNC)=Cc1ccccc1N2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2S.C4H4O4/c1-4-23-17-9-10-20-18(14-17)15(11-12-21-2)13-16-7-5-6-8-19(16)22(20)3;5-3(6)1-2-4(7)8/h5-10,13-14,21H,4,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUEKXZWXVFHQTIM-WLHGVMLRSA-N
MW440.57 g/mol
LogP4.74
Rot. Bonds7

About (E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine

(E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine (PubChem CID 6445961) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine
PubChem CID6445961
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine
SMILESCCSc1ccc2c(c1)C(CCNC)=Cc1ccccc1N2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2S.C4H4O4/c1-4-23-17-9-10-20-18(14-17)15(11-12-21-2)13-16-7-5-6-8-19(16)22(20)3;5-3(6)1-2-4(7)8/h5-10,13-14,21H,4,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUEKXZWXVFHQTIM-WLHGVMLRSA-N
XLogP4.74
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine (CID 6445961) is (E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine is CCSc1ccc2c(c1)C(CCNC)=Cc1ccccc1N2C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine?
The InChIKey is UEKXZWXVFHQTIM-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24N2S.C4H4O4/c1-4-23-17-9-10-20-18(14-17)15(11-12-21-2)13-16-7-5-6-8-19(16)22(20)3;5-3(6)1-2-4(7)8/h5-10,13-14,21H,4,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine?
(E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine has a molecular weight of 440.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine is sourced from PubChem (CID 6445961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).