1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid

C20H25NO4S — CID 5471069

IUPAC1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid
SMILESCN(C)C1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21NS.C4H4O4/c1-17(2)16(10-6-3-7-11-16)15-12-13-8-4-5-9-14(13)18-15;5-3(6)1-2-4(7)8/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQYKXDKSTFLPNKI-WLHGVMLRSA-N
MW375.49 g/mol
LogP4.33
Rot. Bonds4

About 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid

1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid (PubChem CID 5471069) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid
PubChem CID5471069
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid
SMILESCN(C)C1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21NS.C4H4O4/c1-17(2)16(10-6-3-7-11-16)15-12-13-8-4-5-9-14(13)18-15;5-3(6)1-2-4(7)8/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQYKXDKSTFLPNKI-WLHGVMLRSA-N
XLogP4.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid with MolForge

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Related Compounds

(1-Benzo[b]thiophen-2-yl-cyclohexyl)-dimethyl-amine
CID 398363
(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
CID 20841296
US10087191, Example 6
CID 124148421
US10087191, Example 5
CID 124148528
CID 15945761
CID 15945761
Ethylenediamine, N'-(4-dibenzothienylmethyl)-N,N-diethyl-, maleate (1:2)
CID 6445055
Benzenemethanamine, N,N-dimethyl-2-(phenylthio)-, (Z)-2-butenedioate (1:1)
CID 6449734
Benzenemethanamine, N,N-diethyl-2-(phenylthio)-, (Z)-2-butenedioate (1:1)
CID 6449735
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid?
The IUPAC name of 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid (CID 5471069) is 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid is CN(C)C1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid?
The InChIKey is QYKXDKSTFLPNKI-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H21NS.C4H4O4/c1-17(2)16(10-6-3-7-11-16)15-12-13-8-4-5-9-14(13)18-15;5-3(6)1-2-4(7)8/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid?
1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid has a molecular weight of 375.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 5471069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).