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

C23H21ClN2O4S — CID 158101376

IUPACbut-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H17ClN2S.C4H4O4/c1-22-10-4-5-13(12-22)19-15-11-14(20)8-9-17(15)23-18-7-3-2-6-16(18)21-19;5-3(6)1-2-4(7)8/h2-3,5-9,11H,4,10,12H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFPHKUBPTJDMFDL-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.90
Rot. Bonds3

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

but-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (PubChem CID 158101376) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is but-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Namebut-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
PubChem CID158101376
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Namebut-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCC=C(C2=Nc3ccccc3Sc3ccc(Cl)cc32)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H17ClN2S.C4H4O4/c1-22-10-4-5-13(12-22)19-15-11-14(20)8-9-17(15)23-18-7-3-2-6-16(18)21-19;5-3(6)1-2-4(7)8/h2-3,5-9,11H,4,10,12H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFPHKUBPTJDMFDL-UHFFFAOYSA-N
XLogP4.90
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.90
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-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 159040270
but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 161051707
(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-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of but-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (CID 158101376) is but-2-enedioic acid;8-chloro-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-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for but-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is CN1CCC=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-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is FPHKUBPTJDMFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2S.C4H4O4/c1-22-10-4-5-13(12-22)19-15-11-14(20)8-9-17(15)23-18-7-3-2-6-16(18)21-19;5-3(6)1-2-4(7)8/h2-3,5-9,11H,4,10,12H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
but-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 456.95 g/mol, XLogP of 4.90, 3 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-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 158101376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).