(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate

C25H32N2O7S — CID 20840931

IUPAC(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate
SMILESCOc1cc2c(cc1OC)C(N1CCN(C)CC1)Cc1ccccc1S2.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H26N2O2S.C4H4O4.H2O/c1-22-8-10-23(11-9-22)17-12-15-6-4-5-7-20(15)26-21-14-19(25-3)18(24-2)13-16(17)21;5-3(6)1-2-4(7)8;/h4-7,13-14,17H,8-12H2,1-3H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyZLNSPFJBKLZUQO-FJOGWHKWSA-N
MW504.61 g/mol
LogP2.59
Rot. Bonds5

About (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate

(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate (PubChem CID 20840931) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate
PubChem CID20840931
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Name(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate
SMILESCOc1cc2c(cc1OC)C(N1CCN(C)CC1)Cc1ccccc1S2.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H26N2O2S.C4H4O4.H2O/c1-22-8-10-23(11-9-22)17-12-15-6-4-5-7-20(15)26-21-14-19(25-3)18(24-2)13-16(17)21;5-3(6)1-2-4(7)8;/h4-7,13-14,17H,8-12H2,1-3H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyZLNSPFJBKLZUQO-FJOGWHKWSA-N
XLogP2.59
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840583
bis((E)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6446722
(Z)-but-2-enedioic acid;1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6436533
(E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 6446492
(Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine
CID 163332582
bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
CID 6447422
(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 20840426
(Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 20840082
(E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
CID 6445584
(E)-but-2-enedioic acid;1,2-dimethyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 6446482
but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
CID 3055920
(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840695

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate?
The IUPAC name of (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate (CID 20840931) is (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate is COc1cc2c(cc1OC)C(N1CCN(C)CC1)Cc1ccccc1S2.O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate?
The InChIKey is ZLNSPFJBKLZUQO-FJOGWHKWSA-N. The full InChI is InChI=1S/C21H26N2O2S.C4H4O4.H2O/c1-22-8-10-23(11-9-22)17-12-15-6-4-5-7-20(15)26-21-14-19(25-3)18(24-2)13-16(17)21;5-3(6)1-2-4(7)8;/h4-7,13-14,17H,8-12H2,1-3H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate?
(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate has a molecular weight of 504.61 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate is sourced from PubChem (CID 20840931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).