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

C24H23ClN2O4S — CID 161051707

IUPACbut-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCCN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H19ClN2S.C4H4O4/c1-2-23-11-5-6-14(13-23)20-16-12-15(21)9-10-18(16)24-19-8-4-3-7-17(19)22-20;5-3(6)1-2-4(7)8/h3-4,6-10,12H,2,5,11,13H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUCFMCUJDFGFHLV-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.29
Rot. Bonds4

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

but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (PubChem CID 161051707) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Namebut-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
PubChem CID161051707
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Namebut-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCCN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H19ClN2S.C4H4O4/c1-2-23-11-5-6-14(13-23)20-16-12-15(21)9-10-18(16)24-19-8-4-3-7-17(19)22-20;5-3(6)1-2-4(7)8/h3-4,6-10,12H,2,5,11,13H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUCFMCUJDFGFHLV-UHFFFAOYSA-N
XLogP5.29
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.29
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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Related Compounds

Dehydroclothepin hydrogen maleate
CID 6445116
8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 19099358
8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 19099351
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;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 159040270
(Z)-but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 12245889
4-(4-Chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid
CID 141176190

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (CID 161051707) is but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is CCN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is UCFMCUJDFGFHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2S.C4H4O4/c1-2-23-11-5-6-14(13-23)20-16-12-15(21)9-10-18(16)24-19-8-4-3-7-17(19)22-20;5-3(6)1-2-4(7)8/h3-4,6-10,12H,2,5,11,13H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 470.98 g/mol, XLogP of 5.29, 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-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 161051707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).