(3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one

C25H34N4O2S — CID 59078862

IUPAC(3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one
SMILESC/C=C/CSC/C=C1/C(=C/c2[nH]c(C)c(C(=O)N3CCN(C)CC3)c2C)/C(=O)N/C1=C/C
InChIInChI=1S/C25H34N4O2S/c1-6-8-14-32-15-9-19-20(24(30)27-21(19)7-2)16-22-17(3)23(18(4)26-22)25(31)29-12-10-28(5)11-13-29/h6-9,16,26H,10-15H2,1-5H3,(H,27,30)/b8-6+,19-9-,20-16-,21-7+
InChIKeyLZJGQWNSSXYKCL-YJKMTXSNSA-N
MW454.64 g/mol
LogP3.67
Rot. Bonds6

About (3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one

(3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one (PubChem CID 59078862) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is (3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one
PubChem CID59078862
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name(3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one
SMILESC/C=C/CSC/C=C1/C(=C/c2[nH]c(C)c(C(=O)N3CCN(C)CC3)c2C)/C(=O)N/C1=C/C
InChIInChI=1S/C25H34N4O2S/c1-6-8-14-32-15-9-19-20(24(30)27-21(19)7-2)16-22-17(3)23(18(4)26-22)25(31)29-12-10-28(5)11-13-29/h6-9,16,26H,10-15H2,1-5H3,(H,27,30)/b8-6+,19-9-,20-16-,21-7+
InChIKeyLZJGQWNSSXYKCL-YJKMTXSNSA-N
XLogP3.67
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 163900307
(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 10162527
N-(2-acetamidoethyl)-5-[(Z)-[(4Z,5E)-4-(2-bromoethylidene)-5-ethylidene-2-oxopyrrolidin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 59918323
5-[(4-bromophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 91566615
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
CID 59078858
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
CID 72509811
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 24942647
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one
CID 85327659
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-iodophenyl)methylsulfonyl]-1H-indol-2-one
CID 91207759
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one
CID 85337935
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one
CID 59077616
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one
CID 85327600

Frequently Asked Questions

What is the IUPAC name of (3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one?
The IUPAC name of (3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one (CID 59078862) is (3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one.
What is the SMILES notation for (3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one?
The canonical SMILES for (3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one is C/C=C/CSC/C=C1/C(=C/c2[nH]c(C)c(C(=O)N3CCN(C)CC3)c2C)/C(=O)N/C1=C/C.
What is the InChIKey of (3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one?
The InChIKey is LZJGQWNSSXYKCL-YJKMTXSNSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-6-8-14-32-15-9-19-20(24(30)27-21(19)7-2)16-22-17(3)23(18(4)26-22)25(31)29-12-10-28(5)11-13-29/h6-9,16,26H,10-15H2,1-5H3,(H,27,30)/b8-6+,19-9-,20-16-,21-7+.
What are the key properties of (3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one?
(3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one has a molecular weight of 454.64 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one is sourced from PubChem (CID 59078862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).