(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone

C18H22ClN2O4S+ — CID 8530168

IUPAC(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone
SMILESCc1c(C(=O)N2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)oc2ccc(Cl)cc12
InChIInChI=1S/C18H21ClN2O4S/c1-12-15-10-13(19)2-3-16(15)25-17(12)18(22)21-7-5-20(6-8-21)14-4-9-26(23,24)11-14/h2-3,10,14H,4-9,11H2,1H3/p+1/t14-/m1/s1
InChIKeyWEBCHQKPIBWYJA-CQSZACIVSA-O
MW397.90 g/mol
LogP0.92
Rot. Bonds2

About (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone

(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone (PubChem CID 8530168) has the molecular formula C18H22ClN2O4S+ and a molecular weight of 397.90 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone
PubChem CID8530168
Molecular FormulaC18H22ClN2O4S+
Molecular Weight397.90 g/mol
Exact Mass397.10
IUPAC Name(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone
SMILESCc1c(C(=O)N2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)oc2ccc(Cl)cc12
InChIInChI=1S/C18H21ClN2O4S/c1-12-15-10-13(19)2-3-16(15)25-17(12)18(22)21-7-5-20(6-8-21)14-4-9-26(23,24)11-14/h2-3,10,14H,4-9,11H2,1H3/p+1/t14-/m1/s1
InChIKeyWEBCHQKPIBWYJA-CQSZACIVSA-O
XLogP0.92
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 8530107
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 8530102
[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119518615
(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029859
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544572
5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 8939922
5-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 8939920
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119623310
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 124689111
(2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 129415258
(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78919943
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone (CID 8530168) is (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone is Cc1c(C(=O)N2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)oc2ccc(Cl)cc12.
What is the InChIKey of (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone?
The InChIKey is WEBCHQKPIBWYJA-CQSZACIVSA-O. The full InChI is InChI=1S/C18H21ClN2O4S/c1-12-15-10-13(19)2-3-16(15)25-17(12)18(22)21-7-5-20(6-8-21)14-4-9-26(23,24)11-14/h2-3,10,14H,4-9,11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone?
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone has a molecular weight of 397.90 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 8530168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).