(Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine

C22H25NO6S — CID 24837576

IUPAC(Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1c2ccccc2-c2ccccc2CS1(=O)=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H21NO2S.C4H4O4/c1-19(2)12-11-18-17-10-6-5-9-16(17)15-8-4-3-7-14(15)13-22(18,20)21;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGQCVDLKQWIWHPB-BTJKTKAUSA-N
MW431.51 g/mol
LogP2.99
Rot. Bonds5

About (Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine

(Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine (PubChem CID 24837576) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine
PubChem CID24837576
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1c2ccccc2-c2ccccc2CS1(=O)=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H21NO2S.C4H4O4/c1-19(2)12-11-18-17-10-6-5-9-16(17)15-8-4-3-7-14(15)13-22(18,20)21;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGQCVDLKQWIWHPB-BTJKTKAUSA-N
XLogP2.99
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine (CID 24837576) is (Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine is CN(C)CCC1c2ccccc2-c2ccccc2CS1(=O)=O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine?
The InChIKey is GQCVDLKQWIWHPB-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H21NO2S.C4H4O4/c1-19(2)12-11-18-17-10-6-5-9-16(17)15-8-4-3-7-14(15)13-22(18,20)21;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine?
(Z)-but-2-enedioic acid;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine has a molecular weight of 431.51 g/mol, XLogP of 2.99, 5 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;2-(6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 24837576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).