(Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]

C24H27NO4S — CID 6449485

IUPAC(Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]
SMILESCc1ccccc1C1c2ccccc2SC12CCN(C)CC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H23NS.C4H4O4/c1-15-7-3-4-8-16(15)19-17-9-5-6-10-18(17)22-20(19)11-13-21(2)14-12-20;5-3(6)1-2-4(7)8/h3-10,19H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBKXLETCZCCUBJJ-BTJKTKAUSA-N
MW425.55 g/mol
LogP4.41
Rot. Bonds3

About (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]

(Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] (PubChem CID 6449485) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine].

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]
PubChem CID6449485
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name(Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]
SMILESCc1ccccc1C1c2ccccc2SC12CCN(C)CC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H23NS.C4H4O4/c1-15-7-3-4-8-16(15)19-17-9-5-6-10-18(17)22-20(19)11-13-21(2)14-12-20;5-3(6)1-2-4(7)8/h3-10,19H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBKXLETCZCCUBJJ-BTJKTKAUSA-N
XLogP4.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] 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 (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
The IUPAC name of (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] (CID 6449485) is (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine].
What is the SMILES notation for (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
The canonical SMILES for (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] is Cc1ccccc1C1c2ccccc2SC12CCN(C)CC2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
The InChIKey is BKXLETCZCCUBJJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H23NS.C4H4O4/c1-15-7-3-4-8-16(15)19-17-9-5-6-10-18(17)22-20(19)11-13-21(2)14-12-20;5-3(6)1-2-4(7)8/h3-10,19H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
(Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] has a molecular weight of 425.55 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] is sourced from PubChem (CID 6449485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).