(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C20H22N2O3S2 — CID 8641373

IUPAC(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C20H22N2O3S2/c23-20(9-7-18-5-2-14-26-18)21-10-12-22(13-11-21)27(24,25)19-8-6-16-3-1-4-17(16)15-19/h2,5-9,14-15H,1,3-4,10-13H2/b9-7+
InChIKeyPYPVCKDQBDPJSE-VQHVLOKHSA-N
MW402.54 g/mol
LogP2.78
Rot. Bonds4

About (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 8641373) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID8641373
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C20H22N2O3S2/c23-20(9-7-18-5-2-14-26-18)21-10-12-22(13-11-21)27(24,25)19-8-6-16-3-1-4-17(16)15-19/h2,5-9,14-15H,1,3-4,10-13H2/b9-7+
InChIKeyPYPVCKDQBDPJSE-VQHVLOKHSA-N
XLogP2.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26869435
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8641378
6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112690
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 30861674
3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 78773157
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 53112833
(E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2446199
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 8622747
3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 71843379
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8700205

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 8641373) is (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is PYPVCKDQBDPJSE-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c23-20(9-7-18-5-2-14-26-18)21-10-12-22(13-11-21)27(24,25)19-8-6-16-3-1-4-17(16)15-19/h2,5-9,14-15H,1,3-4,10-13H2/b9-7+.
What are the key properties of (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 402.54 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 8641373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).