(Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane

C24H28N2O4S — CID 6444467

IUPAC(Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24N2S.C4H4O4/c1-21-11-6-12-22(14-13-21)18-15-16-7-2-4-9-19(16)23-20-10-5-3-8-17(18)20;5-3(6)1-2-4(7)8/h2-5,7-10,18H,6,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJFNCMOIRWLZCOP-BTJKTKAUSA-N
MW440.57 g/mol
LogP3.78
Rot. Bonds3

About (Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane

(Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane (PubChem CID 6444467) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane
PubChem CID6444467
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24N2S.C4H4O4/c1-21-11-6-12-22(14-13-21)18-15-16-7-2-4-9-19(16)23-20-10-5-3-8-17(18)20;5-3(6)1-2-4(7)8/h2-5,7-10,18H,6,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJFNCMOIRWLZCOP-BTJKTKAUSA-N
XLogP3.78
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane?
The IUPAC name of (Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane (CID 6444467) is (Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane is CN1CCCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane?
The InChIKey is JFNCMOIRWLZCOP-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H24N2S.C4H4O4/c1-21-11-6-12-22(14-13-21)18-15-16-7-2-4-9-19(16)23-20-10-5-3-8-17(18)20;5-3(6)1-2-4(7)8/h2-5,7-10,18H,6,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane?
(Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane has a molecular weight of 440.57 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 6444467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).