5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline

C27H30N4O2S2 — CID 118626129

IUPAC5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline
SMILESO=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C27H30N4O2S2/c32-35(33,27-10-1-7-24-22(27)6-3-13-28-24)31-14-4-5-21(31)11-15-29-16-18-30(19-17-29)25-8-2-9-26-23(25)12-20-34-26/h1-3,6-10,12-13,20-21H,4-5,11,14-19H2/t21-/m1/s1
InChIKeyXJVWJSRTBAVLPD-OAQYLSRUSA-N
MW506.70 g/mol
LogP4.81
Rot. Bonds6

About 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline

5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline (PubChem CID 118626129) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline
PubChem CID118626129
Molecular FormulaC27H30N4O2S2
Molecular Weight506.70 g/mol
Exact Mass506.18
IUPAC Name5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline
SMILESO=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C27H30N4O2S2/c32-35(33,27-10-1-7-24-22(27)6-3-13-28-24)31-14-4-5-21(31)11-15-29-16-18-30(19-17-29)25-8-2-9-26-23(25)12-20-34-26/h1-3,6-10,12-13,20-21H,4-5,11,14-19H2/t21-/m1/s1
InChIKeyXJVWJSRTBAVLPD-OAQYLSRUSA-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 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline?
The IUPAC name of 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline (CID 118626129) is 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline.
What is the SMILES notation for 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline?
The canonical SMILES for 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline is O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline?
The InChIKey is XJVWJSRTBAVLPD-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c32-35(33,27-10-1-7-24-22(27)6-3-13-28-24)31-14-4-5-21(31)11-15-29-16-18-30(19-17-29)25-8-2-9-26-23(25)12-20-34-26/h1-3,6-10,12-13,20-21H,4-5,11,14-19H2/t21-/m1/s1.
What are the key properties of 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline?
5-[(2R)-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 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline is sourced from PubChem (CID 118626129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).