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

C32H37ClN2O10S — CID 6444923

IUPACbis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate
SMILESCCC(=O)OCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H29ClN2O2S.2C4H4O4/c1-2-24(28)29-15-5-10-26-11-13-27(14-12-26)21-16-18-6-3-4-7-22(18)30-23-9-8-19(25)17-20(21)23;2*5-3(6)1-2-4(7)8/h3-4,6-9,17,21H,2,5,10-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVEXMMHVSQIPFJS-LVEZLNDCSA-N
MW677.17 g/mol
LogP4.47
Rot. Bonds10

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

bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate (PubChem CID 6444923) has the molecular formula C32H37ClN2O10S and a molecular weight of 677.17 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]propyl propanoate.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate
PubChem CID6444923
Molecular FormulaC32H37ClN2O10S
Molecular Weight677.17 g/mol
Exact Mass676.19
IUPAC Namebis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate
SMILESCCC(=O)OCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H29ClN2O2S.2C4H4O4/c1-2-24(28)29-15-5-10-26-11-13-27(14-12-26)21-16-18-6-3-4-7-22(18)30-23-9-8-19(25)17-20(21)23;2*5-3(6)1-2-4(7)8/h3-4,6-9,17,21H,2,5,10-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVEXMMHVSQIPFJS-LVEZLNDCSA-N
XLogP4.47
TPSA181.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.17
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
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
Piperazine, 1-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444464
Piperazine, 1-(6-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444465
Piperazine, 1-(7-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444466

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]propyl propanoate?
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]propyl propanoate (CID 6444923) is bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate.
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]propyl propanoate?
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]propyl propanoate is CCC(=O)OCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
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]propyl propanoate?
The InChIKey is VEXMMHVSQIPFJS-LVEZLNDCSA-N. The full InChI is InChI=1S/C24H29ClN2O2S.2C4H4O4/c1-2-24(28)29-15-5-10-26-11-13-27(14-12-26)21-16-18-6-3-4-7-22(18)30-23-9-8-19(25)17-20(21)23;2*5-3(6)1-2-4(7)8/h3-4,6-9,17,21H,2,5,10-16H2,1H3;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]propyl propanoate?
bis((E)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate has a molecular weight of 677.17 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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]propyl propanoate is sourced from PubChem (CID 6444923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).