but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine

C25H26N2O4S — CID 159040270

IUPACbut-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCCc1ccc2c(c1)C(C1=CCCN(C)C1)=Nc1ccccc1S2.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H22N2S.C4H4O4/c1-3-15-10-11-19-17(13-15)21(16-7-6-12-23(2)14-16)22-18-8-4-5-9-20(18)24-19;5-3(6)1-2-4(7)8/h4-5,7-11,13H,3,6,12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJVYQLHOENFHHRC-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.81
Rot. Bonds4

About but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine

but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (PubChem CID 159040270) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Namebut-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
PubChem CID159040270
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Namebut-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCCc1ccc2c(c1)C(C1=CCCN(C)C1)=Nc1ccccc1S2.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H22N2S.C4H4O4/c1-3-15-10-11-19-17(13-15)21(16-7-6-12-23(2)14-16)22-18-8-4-5-9-20(18)24-19;5-3(6)1-2-4(7)8/h4-5,7-11,13H,3,6,12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJVYQLHOENFHHRC-UHFFFAOYSA-N
XLogP4.81
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine with MolForge

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Related Compounds

8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 19099364
1-[2-(2,4-Dimethyl-phenylsulfanyl)-phenyl]-piperazine fumarate
CID 23658413
1-[2-(2,4-Dimethylphenylsulfanyl)-phenyl]piperazine Maleate
CID 66861273
But-2-enedioic acid;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 66861274
4-Phenyl-1,5-benzothiazepine-2-carboxylic acid
CID 141176192
but-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 158101376
but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine
CID 159792300
but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 161051707
Sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid
CID 174570750
Quetiapine EP Impurity P Fumarate
CID 156619749
11-(4-Ethylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine fuMarate
CID 169544617

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (CID 159040270) is but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is CCc1ccc2c(c1)C(C1=CCCN(C)C1)=Nc1ccccc1S2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is JVYQLHOENFHHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S.C4H4O4/c1-3-15-10-11-19-17(13-15)21(16-7-6-12-23(2)14-16)22-18-8-4-5-9-20(18)24-19;5-3(6)1-2-4(7)8/h4-5,7-11,13H,3,6,12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 450.56 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 159040270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).