cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone

C24H29N3O4S2 — CID 55566820

IUPACcyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1sccc1S(=O)(=O)N1CCc2ccccc2C1)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C24H29N3O4S2/c28-23(19-6-2-3-7-19)25-12-14-26(15-13-25)24(29)22-21(10-16-32-22)33(30,31)27-11-9-18-5-1-4-8-20(18)17-27/h1,4-5,8,10,16,19H,2-3,6-7,9,11-15,17H2
InChIKeyJEPMXPOVTSXCOS-UHFFFAOYSA-N
MW487.65 g/mol
LogP2.97
Rot. Bonds4

About cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone

cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone (PubChem CID 55566820) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone
PubChem CID55566820
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Namecyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1sccc1S(=O)(=O)N1CCc2ccccc2C1)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C24H29N3O4S2/c28-23(19-6-2-3-7-19)25-12-14-26(15-13-25)24(29)22-21(10-16-32-22)33(30,31)27-11-9-18-5-1-4-8-20(18)17-27/h1,4-5,8,10,16,19H,2-3,6-7,9,11-15,17H2
InChIKeyJEPMXPOVTSXCOS-UHFFFAOYSA-N
XLogP2.97
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone (CID 55566820) is cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone is O=C(c1sccc1S(=O)(=O)N1CCc2ccccc2C1)N1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone?
The InChIKey is JEPMXPOVTSXCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c28-23(19-6-2-3-7-19)25-12-14-26(15-13-25)24(29)22-21(10-16-32-22)33(30,31)27-11-9-18-5-1-4-8-20(18)17-27/h1,4-5,8,10,16,19H,2-3,6-7,9,11-15,17H2.
What are the key properties of cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone?
cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone has a molecular weight of 487.65 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55566820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).