1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine

C31H34N2S2 — CID 122218444

IUPAC1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine
SMILESCc1sc2ccc(N3CCCC3)cc2c1C1=C(c2c(C)sc3ccc(N4CCCC4)cc23)CCC1
InChIInChI=1S/C31H34N2S2/c1-20-30(26-18-22(10-12-28(26)34-20)32-14-3-4-15-32)24-8-7-9-25(24)31-21(2)35-29-13-11-23(19-27(29)31)33-16-5-6-17-33/h10-13,18-19H,3-9,14-17H2,1-2H3
InChIKeyYHKRRSNGWBPOHE-UHFFFAOYSA-N
MW498.76 g/mol
LogP9.03
Rot. Bonds4

About 1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine

1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine (PubChem CID 122218444) has the molecular formula C31H34N2S2 and a molecular weight of 498.76 g/mol. Its IUPAC name is 1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine.

Molecular Properties

Compound Name1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine
PubChem CID122218444
Molecular FormulaC31H34N2S2
Molecular Weight498.76 g/mol
Exact Mass498.22
IUPAC Name1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine
SMILESCc1sc2ccc(N3CCCC3)cc2c1C1=C(c2c(C)sc3ccc(N4CCCC4)cc23)CCC1
InChIInChI=1S/C31H34N2S2/c1-20-30(26-18-22(10-12-28(26)34-20)32-14-3-4-15-32)24-8-7-9-25(24)31-21(2)35-29-13-11-23(19-27(29)31)33-16-5-6-17-33/h10-13,18-19H,3-9,14-17H2,1-2H3
InChIKeyYHKRRSNGWBPOHE-UHFFFAOYSA-N
XLogP9.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine?
The IUPAC name of 1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine (CID 122218444) is 1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine.
What is the SMILES notation for 1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine?
The canonical SMILES for 1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine is Cc1sc2ccc(N3CCCC3)cc2c1C1=C(c2c(C)sc3ccc(N4CCCC4)cc23)CCC1.
What is the InChIKey of 1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine?
The InChIKey is YHKRRSNGWBPOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2S2/c1-20-30(26-18-22(10-12-28(26)34-20)32-14-3-4-15-32)24-8-7-9-25(24)31-21(2)35-29-13-11-23(19-27(29)31)33-16-5-6-17-33/h10-13,18-19H,3-9,14-17H2,1-2H3.
What are the key properties of 1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine?
1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine has a molecular weight of 498.76 g/mol, XLogP of 9.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1-benzothiophen-5-yl]pyrrolidine is sourced from PubChem (CID 122218444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).