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

C36H45ClN2O10S — CID 6434198

IUPACbis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate
SMILESCCCCCCC(=O)OCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C28H37ClN2O2S.2C4H4O4/c1-2-3-4-5-11-28(32)33-19-8-14-30-15-17-31(18-16-30)25-20-22-9-6-7-10-26(22)34-27-13-12-23(29)21-24(25)27;2*5-3(6)1-2-4(7)8/h6-7,9-10,12-13,21,25H,2-5,8,11,14-20H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyJAJJIJGZXLVCEO-SPIKMXEPSA-N
MW733.28 g/mol
LogP6.03
Rot. Bonds14

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

bis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate (PubChem CID 6434198) has the molecular formula C36H45ClN2O10S and a molecular weight of 733.28 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate
PubChem CID6434198
Molecular FormulaC36H45ClN2O10S
Molecular Weight733.28 g/mol
Exact Mass732.25
IUPAC Namebis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate
SMILESCCCCCCC(=O)OCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C28H37ClN2O2S.2C4H4O4/c1-2-3-4-5-11-28(32)33-19-8-14-30-15-17-31(18-16-30)25-20-22-9-6-7-10-26(22)34-27-13-12-23(29)21-24(25)27;2*5-3(6)1-2-4(7)8/h6-7,9-10,12-13,21,25H,2-5,8,11,14-20H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyJAJJIJGZXLVCEO-SPIKMXEPSA-N
XLogP6.03
TPSA181.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.28
LogP ≤ 56.03
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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Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate?
The IUPAC name of bis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate (CID 6434198) is bis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate?
The canonical SMILES for bis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate is CCCCCCC(=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((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate?
The InChIKey is JAJJIJGZXLVCEO-SPIKMXEPSA-N. The full InChI is InChI=1S/C28H37ClN2O2S.2C4H4O4/c1-2-3-4-5-11-28(32)33-19-8-14-30-15-17-31(18-16-30)25-20-22-9-6-7-10-26(22)34-27-13-12-23(29)21-24(25)27;2*5-3(6)1-2-4(7)8/h6-7,9-10,12-13,21,25H,2-5,8,11,14-20H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate?
bis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate has a molecular weight of 733.28 g/mol, XLogP of 6.03, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate is sourced from PubChem (CID 6434198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).