2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride

C32H36ClF2N2O2S+ — CID 87291424

IUPAC2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride
SMILESCl.O=C=C(CCC[N+]1(CCOC(C2=CCC(F)(F)C=C2)c2ccccc2)CCNCC1)c1csc2ccccc12
InChIInChI=1S/C32H35F2N2O2S.ClH/c33-32(34)14-12-26(13-15-32)31(25-7-2-1-3-8-25)38-22-21-36(19-16-35-17-20-36)18-6-9-27(23-37)29-24-39-30-11-5-4-10-28(29)30;/h1-5,7-8,10-14,24,31,35H,6,9,15-22H2;1H/q+1;
InChIKeyJUCUSBBYWQBBLQ-UHFFFAOYSA-N
MW586.17 g/mol
LogP7.02
Rot. Bonds11

About 2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride

2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride (PubChem CID 87291424) has the molecular formula C32H36ClF2N2O2S+ and a molecular weight of 586.17 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride
PubChem CID87291424
Molecular FormulaC32H36ClF2N2O2S+
Molecular Weight586.17 g/mol
Exact Mass585.21
IUPAC Name2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride
SMILESCl.O=C=C(CCC[N+]1(CCOC(C2=CCC(F)(F)C=C2)c2ccccc2)CCNCC1)c1csc2ccccc12
InChIInChI=1S/C32H35F2N2O2S.ClH/c33-32(34)14-12-26(13-15-32)31(25-7-2-1-3-8-25)38-22-21-36(19-16-35-17-20-36)18-6-9-27(23-37)29-24-39-30-11-5-4-10-28(29)30;/h1-5,7-8,10-14,24,31,35H,6,9,15-22H2;1H/q+1;
InChIKeyJUCUSBBYWQBBLQ-UHFFFAOYSA-N
XLogP7.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.17
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride (CID 87291424) is 2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride is Cl.O=C=C(CCC[N+]1(CCOC(C2=CCC(F)(F)C=C2)c2ccccc2)CCNCC1)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride?
The InChIKey is JUCUSBBYWQBBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N2O2S.ClH/c33-32(34)14-12-26(13-15-32)31(25-7-2-1-3-8-25)38-22-21-36(19-16-35-17-20-36)18-6-9-27(23-37)29-24-39-30-11-5-4-10-28(29)30;/h1-5,7-8,10-14,24,31,35H,6,9,15-22H2;1H/q+1;.
What are the key properties of 2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride?
2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride has a molecular weight of 586.17 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-5-[1-[2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)-phenylmethoxy]ethyl]piperazin-1-ium-1-yl]pent-1-en-1-one;hydrochloride is sourced from PubChem (CID 87291424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).