1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid

C24H31NO4S — CID 5471070

IUPAC1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCCCCC4)CCCCC3)cc2c1
InChIInChI=1S/C20H27NS.C4H4O4/c1-2-9-15-21(14-8-1)20(12-6-3-7-13-20)19-16-17-10-4-5-11-18(17)22-19;5-3(6)1-2-4(7)8/h4-5,10-11,16H,1-3,6-9,12-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNFFWYTSCCOJAAQ-WLHGVMLRSA-N
MW429.58 g/mol
LogP5.65
Rot. Bonds4

About 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid

1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid (PubChem CID 5471070) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid
PubChem CID5471070
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCCCCC4)CCCCC3)cc2c1
InChIInChI=1S/C20H27NS.C4H4O4/c1-2-9-15-21(14-8-1)20(12-6-3-7-13-20)19-16-17-10-4-5-11-18(17)22-19;5-3(6)1-2-4(7)8/h4-5,10-11,16H,1-3,6-9,12-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNFFWYTSCCOJAAQ-WLHGVMLRSA-N
XLogP5.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid with MolForge

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Related Compounds

1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-azepane
CID 398369
(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
CID 20841296
US10087191, Example 6
CID 124148421
US10087191, Example 5
CID 124148528
Ethylenediamine, N'-(4-dibenzothienylmethyl)-N,N-diethyl-, maleate (1:2)
CID 6445055
Pyrrolidine, 1-((2-(phenylthio)phenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6449736
1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid
CID 5471068
1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid
CID 5471069
2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid
CID 5471073
1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine Maleate
CID 10251290
Benocyclidine fumarate
CID 137699608
1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid
CID 5471071

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid (CID 5471070) is 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCCCCC4)CCCCC3)cc2c1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid?
The InChIKey is NFFWYTSCCOJAAQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H27NS.C4H4O4/c1-2-9-15-21(14-8-1)20(12-6-3-7-13-20)19-16-17-10-4-5-11-18(17)22-19;5-3(6)1-2-4(7)8/h4-5,10-11,16H,1-3,6-9,12-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid?
1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid has a molecular weight of 429.58 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid is sourced from PubChem (CID 5471070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).