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

C27H30N4O2S2 — CID 118626121

IUPAC5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C27H30N4O2S2/c32-35(33,27-8-1-4-21-20-28-12-9-23(21)27)31-13-3-5-22(31)10-14-29-15-17-30(18-16-29)25-6-2-7-26-24(25)11-19-34-26/h1-2,4,6-9,11-12,19-20,22H,3,5,10,13-18H2/t22-/m1/s1
InChIKeyKZDFEDZILCEXQB-JOCHJYFZSA-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]sulfonylisoquinoline

5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline (PubChem CID 118626121) 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]sulfonylisoquinoline.

Molecular Properties

Compound Name5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
PubChem CID118626121
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]sulfonylisoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C27H30N4O2S2/c32-35(33,27-8-1-4-21-20-28-12-9-23(21)27)31-13-3-5-22(31)10-14-29-15-17-30(18-16-29)25-6-2-7-26-24(25)11-19-34-26/h1-2,4,6-9,11-12,19-20,22H,3,5,10,13-18H2/t22-/m1/s1
InChIKeyKZDFEDZILCEXQB-JOCHJYFZSA-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

Analyze 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]sulfonylisoquinoline?
The IUPAC name of 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline (CID 118626121) is 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
The canonical SMILES for 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline is O=S(=O)(c1cccc2cnccc12)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]sulfonylisoquinoline?
The InChIKey is KZDFEDZILCEXQB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c32-35(33,27-8-1-4-21-20-28-12-9-23(21)27)31-13-3-5-22(31)10-14-29-15-17-30(18-16-29)25-6-2-7-26-24(25)11-19-34-26/h1-2,4,6-9,11-12,19-20,22H,3,5,10,13-18H2/t22-/m1/s1.
What are the key properties of 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
5-[(2R)-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 5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 118626121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).