(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine

C25H27ClN2O4S — CID 6445401

IUPAC(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine
SMILESC=CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23ClN2S.C4H4O4/c1-2-9-23-10-12-24(13-11-23)19-14-16-5-3-4-6-20(16)25-21-8-7-17(22)15-18(19)21;5-3(6)1-2-4(7)8/h2-8,15,19H,1,9-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPGTASJIBPKOXQI-WLHGVMLRSA-N
MW487.02 g/mol
LogP4.60
Rot. Bonds5

About (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine

(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine (PubChem CID 6445401) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine
PubChem CID6445401
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine
SMILESC=CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23ClN2S.C4H4O4/c1-2-9-23-10-12-24(13-11-23)19-14-16-5-3-4-6-20(16)25-21-8-7-17(22)15-18(19)21;5-3(6)1-2-4(7)8/h2-8,15,19H,1,9-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPGTASJIBPKOXQI-WLHGVMLRSA-N
XLogP4.60
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Octoclothepine
CID 1238
Methiothepin Maleate
CID 5358812
Octoclothepin maleate
CID 11957654
Clorotepine, (R)-
CID 6603950
Clorotepine, (S)-
CID 12765746
4-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 151604
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-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 199716
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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine (CID 6445401) is (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine is C=CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine?
The InChIKey is PGTASJIBPKOXQI-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H23ClN2S.C4H4O4/c1-2-9-23-10-12-24(13-11-23)19-14-16-5-3-4-6-20(16)25-21-8-7-17(22)15-18(19)21;5-3(6)1-2-4(7)8/h2-8,15,19H,1,9-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine?
(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine has a molecular weight of 487.02 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine is sourced from PubChem (CID 6445401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).