8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid

C25H31NO6S — CID 5471076

IUPAC8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCC5(CC4)OCCO5)CCCCC3)cc2c1
InChIInChI=1S/C21H27NO2S.C4H4O4/c1-4-8-20(9-5-1,19-16-17-6-2-3-7-18(17)25-19)22-12-10-21(11-13-22)23-14-15-24-21;5-3(6)1-2-4(7)8/h2-3,6-7,16H,1,4-5,8-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOVANOCHWIABTOS-WLHGVMLRSA-N
MW473.59 g/mol
LogP4.61
Rot. Bonds4

About 8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid

8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid (PubChem CID 5471076) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is 8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid
PubChem CID5471076
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Name8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCC5(CC4)OCCO5)CCCCC3)cc2c1
InChIInChI=1S/C21H27NO2S.C4H4O4/c1-4-8-20(9-5-1,19-16-17-6-2-3-7-18(17)25-19)22-12-10-21(11-13-22)23-14-15-24-21;5-3(6)1-2-4(7)8/h2-3,6-7,16H,1,4-5,8-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOVANOCHWIABTOS-WLHGVMLRSA-N
XLogP4.61
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid?
The IUPAC name of 8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid (CID 5471076) is 8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid.
What is the SMILES notation for 8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid?
The canonical SMILES for 8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCC5(CC4)OCCO5)CCCCC3)cc2c1.
What is the InChIKey of 8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid?
The InChIKey is OVANOCHWIABTOS-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H27NO2S.C4H4O4/c1-4-8-20(9-5-1,19-16-17-6-2-3-7-18(17)25-19)22-12-10-21(11-13-22)23-14-15-24-21;5-3(6)1-2-4(7)8/h2-3,6-7,16H,1,4-5,8-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid?
8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid has a molecular weight of 473.59 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1-benzothiophen-2-yl)cyclohexyl]-1,4-dioxa-8-azaspiro[4.5]decane;(E)-but-2-enedioic acid is sourced from PubChem (CID 5471076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).