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

C20H27N2O5S+ — CID 8530102

IUPAC[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone
SMILESCCOc1ccc2oc(C(=O)N3CC[NH+]([C@H]4CCS(=O)(=O)C4)CC3)c(C)c2c1
InChIInChI=1S/C20H26N2O5S/c1-3-26-16-4-5-18-17(12-16)14(2)19(27-18)20(23)22-9-7-21(8-10-22)15-6-11-28(24,25)13-15/h4-5,12,15H,3,6-11,13H2,1-2H3/p+1/t15-/m0/s1
InChIKeyURCAOEWMXGAUHP-HNNXBMFYSA-O
MW407.51 g/mol
LogP0.67
Rot. Bonds4

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

[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 8530102) has the molecular formula C20H27N2O5S+ and a molecular weight of 407.51 g/mol. Its IUPAC name is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID8530102
Molecular FormulaC20H27N2O5S+
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone
SMILESCCOc1ccc2oc(C(=O)N3CC[NH+]([C@H]4CCS(=O)(=O)C4)CC3)c(C)c2c1
InChIInChI=1S/C20H26N2O5S/c1-3-26-16-4-5-18-17(12-16)14(2)19(27-18)20(23)22-9-7-21(8-10-22)15-6-11-28(24,25)13-15/h4-5,12,15H,3,6-11,13H2,1-2H3/p+1/t15-/m0/s1
InChIKeyURCAOEWMXGAUHP-HNNXBMFYSA-O
XLogP0.67
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone
CID 8530168
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 8530107
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 2425877
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736688
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 40607199
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 71904304
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 8968412
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18104764
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 2664104
N-[(3R)-1,1-dioxothiolan-3-yl]-5-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 9344385
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 94020732
5-ethoxy-3-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 26976942

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone (CID 8530102) is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone is CCOc1ccc2oc(C(=O)N3CC[NH+]([C@H]4CCS(=O)(=O)C4)CC3)c(C)c2c1.
What is the InChIKey of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is URCAOEWMXGAUHP-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H26N2O5S/c1-3-26-16-4-5-18-17(12-16)14(2)19(27-18)20(23)22-9-7-21(8-10-22)15-6-11-28(24,25)13-15/h4-5,12,15H,3,6-11,13H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone?
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 407.51 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 8530102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).