(Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol

C23H24ClNO5S — CID 6445053

IUPAC(Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol
SMILESO=C(O)/C=C\C(=O)O.OC1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H20ClNOS.C4H4O4/c20-14-5-6-19-16(12-14)17(21-9-7-15(22)8-10-21)11-13-3-1-2-4-18(13)23-19;5-3(6)1-2-4(7)8/h1-6,12,15,17,22H,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyILOYSOARQGAGBP-BTJKTKAUSA-N
MW461.97 g/mol
LogP4.26
Rot. Bonds3

About (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol

(Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol (PubChem CID 6445053) has the molecular formula C23H24ClNO5S and a molecular weight of 461.97 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol
PubChem CID6445053
Molecular FormulaC23H24ClNO5S
Molecular Weight461.97 g/mol
Exact Mass461.11
IUPAC Name(Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol
SMILESO=C(O)/C=C\C(=O)O.OC1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H20ClNOS.C4H4O4/c20-14-5-6-19-16(12-14)17(21-9-7-15(22)8-10-21)11-13-3-1-2-4-18(13)23-19;5-3(6)1-2-4(7)8/h1-6,12,15,17,22H,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyILOYSOARQGAGBP-BTJKTKAUSA-N
XLogP4.26
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

Octoclothepin maleate
CID 11957654
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)piperazine
CID 13446805
(Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 44521949
Docloxythepin succinate
CID 151603
1-Piperazinepropanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-
CID 207620
Heptanoic acid, 3-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester, (Z)-2-butenedioate (1:2)
CID 6434198
(Z)-but-2-enedioic acid;1-(3-chloro-2-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 9549701
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 9549749
1-(8-Chloro-2-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 23723132
(Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 24746128
1-Piperazinepropanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, 1-oxide, dihydrochloride
CID 208694
Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-8-chloro-, (Z)-2-butenedioate (1:1)
CID 6435064

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol (CID 6445053) is (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol is O=C(O)/C=C\C(=O)O.OC1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol?
The InChIKey is ILOYSOARQGAGBP-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H20ClNOS.C4H4O4/c20-14-5-6-19-16(12-14)17(21-9-7-15(22)8-10-21)11-13-3-1-2-4-18(13)23-19;5-3(6)1-2-4(7)8/h1-6,12,15,17,22H,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol?
(Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol has a molecular weight of 461.97 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol is sourced from PubChem (CID 6445053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).