bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

C29H33ClN2O9S — CID 6444947

IUPACbis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H25ClN2OS.2C4H4O4/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)24-11-9-23(10-12-24)8-3-13-25;2*5-3(6)1-2-4(7)8/h1-2,4-7,15,19,25H,3,8-14H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyGOKRCBLYAVKUHY-LVEZLNDCSA-N
MW621.11 g/mol
LogP3.51
Rot. Bonds8

About bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (PubChem CID 6444947) has the molecular formula C29H33ClN2O9S and a molecular weight of 621.11 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
PubChem CID6444947
Molecular FormulaC29H33ClN2O9S
Molecular Weight621.11 g/mol
Exact Mass620.16
IUPAC Namebis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H25ClN2OS.2C4H4O4/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)24-11-9-23(10-12-24)8-3-13-25;2*5-3(6)1-2-4(7)8/h1-2,4-7,15,19,25H,3,8-14H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyGOKRCBLYAVKUHY-LVEZLNDCSA-N
XLogP3.51
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.11
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Octoclothepin maleate
CID 11957654
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-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
CID 9549646
CID 9549646
(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

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (CID 6444947) is bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is GOKRCBLYAVKUHY-LVEZLNDCSA-N. The full InChI is InChI=1S/C21H25ClN2OS.2C4H4O4/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)24-11-9-23(10-12-24)8-3-13-25;2*5-3(6)1-2-4(7)8/h1-2,4-7,15,19,25H,3,8-14H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 621.11 g/mol, XLogP of 3.51, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 6444947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).