1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid

C23H29NO4S — CID 5471071

IUPAC1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCCC4)CCCCCC3)cc2c1
InChIInChI=1S/C19H25NS.C4H4O4/c1-2-6-12-19(11-5-1,20-13-7-8-14-20)18-15-16-9-3-4-10-17(16)21-18;5-3(6)1-2-4(7)8/h3-4,9-10,15H,1-2,5-8,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIKHKCZMAFYHWCD-WLHGVMLRSA-N
MW415.56 g/mol
LogP5.26
Rot. Bonds4

About 1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid

1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid (PubChem CID 5471071) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid
PubChem CID5471071
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCCC4)CCCCCC3)cc2c1
InChIInChI=1S/C19H25NS.C4H4O4/c1-2-6-12-19(11-5-1,20-13-7-8-14-20)18-15-16-9-3-4-10-17(16)21-18;5-3(6)1-2-4(7)8/h3-4,9-10,15H,1-2,5-8,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIKHKCZMAFYHWCD-WLHGVMLRSA-N
XLogP5.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thionaphthene, 2-[1-(1-pyrrolidyl)cycloheptyl]-
CID 398371
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
8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid
CID 5471076
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
15-benzyl-1-methyl-5-thia-15-azatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene;(E)-but-2-enedioic acid
CID 20289538
(E)-but-2-enedioic acid;1,15-dimethyl-5-thia-15-azatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene
CID 20289542

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid (CID 5471071) is 1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCCC4)CCCCCC3)cc2c1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid?
The InChIKey is IKHKCZMAFYHWCD-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H25NS.C4H4O4/c1-2-6-12-19(11-5-1,20-13-7-8-14-20)18-15-16-9-3-4-10-17(16)21-18;5-3(6)1-2-4(7)8/h3-4,9-10,15H,1-2,5-8,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid?
1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid has a molecular weight of 415.56 g/mol, XLogP of 5.26, 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)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid is sourced from PubChem (CID 5471071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).