(E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine

C21H23ClN2O4S2 — CID 6445206

IUPAC(E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3sc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19ClN2S2.C4H4O4/c1-19-6-8-20(9-7-19)14-10-12-4-2-3-5-15(12)21-17-13(14)11-16(18)22-17;5-3(6)1-2-4(7)8/h2-5,11,14H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKOBLQASJCPSFGE-WLHGVMLRSA-N
MW467.01 g/mol
LogP4.11
Rot. Bonds3

About (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine

(E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine (PubChem CID 6445206) has the molecular formula C21H23ClN2O4S2 and a molecular weight of 467.01 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
PubChem CID6445206
Molecular FormulaC21H23ClN2O4S2
Molecular Weight467.01 g/mol
Exact Mass466.08
IUPAC Name(E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3sc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19ClN2S2.C4H4O4/c1-19-6-8-20(9-7-19)14-10-12-4-2-3-5-15(12)21-17-13(14)11-16(18)22-17;5-3(6)1-2-4(7)8/h2-5,11,14H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKOBLQASJCPSFGE-WLHGVMLRSA-N
XLogP4.11
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine (CID 6445206) is (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccccc3Sc3sc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The InChIKey is KOBLQASJCPSFGE-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H19ClN2S2.C4H4O4/c1-19-6-8-20(9-7-19)14-10-12-4-2-3-5-15(12)21-17-13(14)11-16(18)22-17;5-3(6)1-2-4(7)8/h2-5,11,14H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
(E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine has a molecular weight of 467.01 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(2-chloro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine is sourced from PubChem (CID 6445206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).