(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C20H24N2O4S2 — CID 46565538

IUPAC(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C4CC4C)o3)CC2)s1
InChIInChI=1S/C20H24N2O4S2/c1-14-13-17(14)18-6-4-16(26-18)5-7-19(23)21-9-11-22(12-10-21)28(24,25)20-8-3-15(2)27-20/h3-8,14,17H,9-13H2,1-2H3/b7-5+
InChIKeyZRAUBUWOEOYIKA-FNORWQNLSA-N
MW420.56 g/mol
LogP3.32
Rot. Bonds5

About (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 46565538) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID46565538
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C4CC4C)o3)CC2)s1
InChIInChI=1S/C20H24N2O4S2/c1-14-13-17(14)18-6-4-16(26-18)5-7-19(23)21-9-11-22(12-10-21)28(24,25)20-8-3-15(2)27-20/h3-8,14,17H,9-13H2,1-2H3/b7-5+
InChIKeyZRAUBUWOEOYIKA-FNORWQNLSA-N
XLogP3.32
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 79410754
N-methyl-N-[1-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]piperidin-4-yl]ethanesulfonamide
CID 72689467
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 46560418
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 102556517
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 51306370
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 103730603
1-(3-hydroxypyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 76977700
1-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985371
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 43421204
ethyl 4-hydroxy-1-[(Z)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 129449374
(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
CID 129449640
(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
CID 100844934

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 46565538) is (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C4CC4C)o3)CC2)s1.
What is the InChIKey of (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZRAUBUWOEOYIKA-FNORWQNLSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-14-13-17(14)18-6-4-16(26-18)5-7-19(23)21-9-11-22(12-10-21)28(24,25)20-8-3-15(2)27-20/h3-8,14,17H,9-13H2,1-2H3/b7-5+.
What are the key properties of (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 420.56 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46565538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).