(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one

C21H27N2O4S+ — CID 8530294

IUPAC(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H26N2O4S/c1-2-19-18(17-5-3-4-6-20(17)27-19)7-8-21(24)23-12-10-22(11-13-23)16-9-14-28(25,26)15-16/h3-8,16H,2,9-15H2,1H3/p+1/b8-7+/t16-/m0/s1
InChIKeyBICWITFNTRKJNV-WAVCKPEOSA-O
MW403.52 g/mol
LogP0.92
Rot. Bonds4

About (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one

(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one (PubChem CID 8530294) has the molecular formula C21H27N2O4S+ and a molecular weight of 403.52 g/mol. Its IUPAC name is (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
PubChem CID8530294
Molecular FormulaC21H27N2O4S+
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H26N2O4S/c1-2-19-18(17-5-3-4-6-20(17)27-19)7-8-21(24)23-12-10-22(11-13-23)16-9-14-28(25,26)15-16/h3-8,16H,2,9-15H2,1H3/p+1/b8-7+/t16-/m0/s1
InChIKeyBICWITFNTRKJNV-WAVCKPEOSA-O
XLogP0.92
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 126771759
2-[1-[(Z)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 94215468
(E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide
CID 51238417
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 8530107
1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9082177
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9082847
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 24652476
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 40714440
methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084231
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 95266560
N-ethyl-2-[4-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-1,4-diazepan-1-yl]acetamide
CID 55912690
(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 47120041

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one (CID 8530294) is (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one is CCc1oc2ccccc2c1/C=C/C(=O)N1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one?
The InChIKey is BICWITFNTRKJNV-WAVCKPEOSA-O. The full InChI is InChI=1S/C21H26N2O4S/c1-2-19-18(17-5-3-4-6-20(17)27-19)7-8-21(24)23-12-10-22(11-13-23)16-9-14-28(25,26)15-16/h3-8,16H,2,9-15H2,1H3/p+1/b8-7+/t16-/m0/s1.
What are the key properties of (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one?
(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one has a molecular weight of 403.52 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one is sourced from PubChem (CID 8530294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).