4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline

C27H30N4O2S2 — CID 118626089

IUPAC4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C27H30N4O2S2/c32-35(33,27-20-28-19-21-5-1-2-7-23(21)27)31-12-4-6-22(31)10-13-29-14-16-30(17-15-29)25-8-3-9-26-24(25)11-18-34-26/h1-3,5,7-9,11,18-20,22H,4,6,10,12-17H2/t22-/m0/s1
InChIKeyWFZGNCZPMNZWQB-QFIPXVFZSA-N
MW506.70 g/mol
LogP4.81
Rot. Bonds6

About 4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline

4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline (PubChem CID 118626089) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
PubChem CID118626089
Molecular FormulaC27H30N4O2S2
Molecular Weight506.70 g/mol
Exact Mass506.18
IUPAC Name4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C27H30N4O2S2/c32-35(33,27-20-28-19-21-5-1-2-7-23(21)27)31-12-4-6-22(31)10-13-29-14-16-30(17-15-29)25-8-3-9-26-24(25)11-18-34-26/h1-3,5,7-9,11,18-20,22H,4,6,10,12-17H2/t22-/m0/s1
InChIKeyWFZGNCZPMNZWQB-QFIPXVFZSA-N
XLogP4.81
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
The IUPAC name of 4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline (CID 118626089) is 4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
The canonical SMILES for 4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline is O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
The InChIKey is WFZGNCZPMNZWQB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c32-35(33,27-20-28-19-21-5-1-2-7-23(21)27)31-12-4-6-22(31)10-13-29-14-16-30(17-15-29)25-8-3-9-26-24(25)11-18-34-26/h1-3,5,7-9,11,18-20,22H,4,6,10,12-17H2/t22-/m0/s1.
What are the key properties of 4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline has a molecular weight of 506.70 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 118626089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).