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

C27H30N4O2S2 — CID 118626009

IUPAC4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline
SMILESO=S(=O)(c1ccnc2ccccc12)N1CCCC1CCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C27H30N4O2S2/c32-35(33,27-10-13-28-24-7-2-1-6-22(24)27)31-14-4-5-21(31)11-15-29-16-18-30(19-17-29)25-8-3-9-26-23(25)12-20-34-26/h1-3,6-10,12-13,20-21H,4-5,11,14-19H2
InChIKeyNXMAMRJVGAUZAI-UHFFFAOYSA-N
MW506.70 g/mol
LogP4.81
Rot. Bonds6

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

4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline (PubChem CID 118626009) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline
PubChem CID118626009
Molecular FormulaC27H30N4O2S2
Molecular Weight506.70 g/mol
Exact Mass506.18
IUPAC Name4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline
SMILESO=S(=O)(c1ccnc2ccccc12)N1CCCC1CCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C27H30N4O2S2/c32-35(33,27-10-13-28-24-7-2-1-6-22(24)27)31-14-4-5-21(31)11-15-29-16-18-30(19-17-29)25-8-3-9-26-23(25)12-20-34-26/h1-3,6-10,12-13,20-21H,4-5,11,14-19H2
InChIKeyNXMAMRJVGAUZAI-UHFFFAOYSA-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-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline?
The IUPAC name of 4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline (CID 118626009) is 4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline.
What is the SMILES notation for 4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline?
The canonical SMILES for 4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline is O=S(=O)(c1ccnc2ccccc12)N1CCCC1CCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline?
The InChIKey is NXMAMRJVGAUZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c32-35(33,27-10-13-28-24-7-2-1-6-22(24)27)31-14-4-5-21(31)11-15-29-16-18-30(19-17-29)25-8-3-9-26-23(25)12-20-34-26/h1-3,6-10,12-13,20-21H,4-5,11,14-19H2.
What are the key properties of 4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline?
4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline 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-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline is sourced from PubChem (CID 118626009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).