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

C32H40ClN3O8S — CID 6445404

IUPACbis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H32ClN3S.2C4H4O4/c1-3-26(4-2)11-12-27-13-15-28(16-14-27)22-17-19-7-5-6-8-23(19)29-24-10-9-20(25)18-21(22)24;2*5-3(6)1-2-4(7)8/h5-10,18,22H,3-4,11-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVTRNZOGDZFCRAD-LVEZLNDCSA-N
MW662.21 g/mol
LogP4.47
Rot. Bonds10

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

bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine (PubChem CID 6445404) has the molecular formula C32H40ClN3O8S and a molecular weight of 662.21 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine
PubChem CID6445404
Molecular FormulaC32H40ClN3O8S
Molecular Weight662.21 g/mol
Exact Mass661.22
IUPAC Namebis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H32ClN3S.2C4H4O4/c1-3-26(4-2)11-12-27-13-15-28(16-14-27)22-17-19-7-5-6-8-23(19)29-24-10-9-20(25)18-21(22)24;2*5-3(6)1-2-4(7)8/h5-10,18,22H,3-4,11-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVTRNZOGDZFCRAD-LVEZLNDCSA-N
XLogP4.47
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.21
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine 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
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-(10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 3034315
Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-8-chloro-, (Z)-2-butenedioate (1:1)
CID 6435064
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6437339
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-ethyl-, maleate (1:1)
CID 6444463

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine?
The IUPAC name of bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine (CID 6445404) is bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine is CCN(CC)CCN1CCN(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);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine?
The InChIKey is VTRNZOGDZFCRAD-LVEZLNDCSA-N. The full InChI is InChI=1S/C24H32ClN3S.2C4H4O4/c1-3-26(4-2)11-12-27-13-15-28(16-14-27)22-17-19-7-5-6-8-23(19)29-24-10-9-20(25)18-21(22)24;2*5-3(6)1-2-4(7)8/h5-10,18,22H,3-4,11-17H2,1-2H3;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);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine?
bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine has a molecular weight of 662.21 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine is sourced from PubChem (CID 6445404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).