2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid

C20H24N2O5S — CID 5471073

IUPAC2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid
SMILESNCC(=O)NC1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H20N2OS.C4H4O4/c17-11-15(19)18-16(8-4-1-5-9-16)14-10-12-6-2-3-7-13(12)20-14;5-3(6)1-2-4(7)8/h2-3,6-7,10H,1,4-5,8-9,11,17H2,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXCEUKWOCSOHMJO-WLHGVMLRSA-N
MW404.49 g/mol
LogP2.85
Rot. Bonds5

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

2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid (PubChem CID 5471073) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid
PubChem CID5471073
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid
SMILESNCC(=O)NC1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H20N2OS.C4H4O4/c17-11-15(19)18-16(8-4-1-5-9-16)14-10-12-6-2-3-7-13(12)20-14;5-3(6)1-2-4(7)8/h2-3,6-7,10H,1,4-5,8-9,11,17H2,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXCEUKWOCSOHMJO-WLHGVMLRSA-N
XLogP2.85
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Pyridinone, 3-((benzo(b)thien-2-ylmethyl)amino)-5-ethyl-6-methyl-
CID 454387
Thionaphthene, 2-[1-aminoacetamino-1-cyclohexyl]-
CID 398394
4-[(Benzo[b]thiophen-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 6156965
Ethylenediamine, N'-(4-dibenzothienylmethyl)-N,N-diethyl-, maleate (1:2)
CID 6445055
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
1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine Maleate
CID 10251290
Benocyclidine fumarate
CID 137699608
1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid
CID 5471070
1-[1-(1-benzothiophen-2-yl)cycloheptyl]piperidine;(E)-but-2-enedioic acid
CID 5471072
1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid
CID 5471077
N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine;(E)-but-2-enedioic acid
CID 54611499

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid?
The IUPAC name of 2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid (CID 5471073) is 2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid?
The canonical SMILES for 2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid is NCC(=O)NC1(c2cc3ccccc3s2)CCCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid?
The InChIKey is XCEUKWOCSOHMJO-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H20N2OS.C4H4O4/c17-11-15(19)18-16(8-4-1-5-9-16)14-10-12-6-2-3-7-13(12)20-14;5-3(6)1-2-4(7)8/h2-3,6-7,10H,1,4-5,8-9,11,17H2,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid?
2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid has a molecular weight of 404.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 5471073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).