1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C20H22N2O4S — CID 6225405

IUPAC1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1cccs1
InChIInChI=1S/C20H22N2O4S/c1-21(2)10-5-11-22-18(16-7-4-13-27-16)17(19(24)20(22)25)15(23)9-8-14-6-3-12-26-14/h3-4,6-9,12-13,18,24H,5,10-11H2,1-2H3/b9-8+
InChIKeyHKRDAIZYPKMGNF-CMDGGOBGSA-N
MW386.47 g/mol
LogP3.27
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 6225405) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID6225405
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1cccs1
InChIInChI=1S/C20H22N2O4S/c1-21(2)10-5-11-22-18(16-7-4-13-27-16)17(19(24)20(22)25)15(23)9-8-14-6-3-12-26-14/h3-4,6-9,12-13,18,24H,5,10-11H2,1-2H3/b9-8+
InChIKeyHKRDAIZYPKMGNF-CMDGGOBGSA-N
XLogP3.27
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)propyl]-2-(furan-2-yl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 6227051
1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4898218
1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 6226567
1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 6236777
1-[2-(dimethylamino)ethyl]-2-(furan-2-yl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4894250
1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624094
1-[3-(dimethylamino)propyl]-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624096
1-[2-(dimethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 2910512
1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4899009
2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4912506
1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 18829087
methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 4895275

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 6225405) is 1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is CN(C)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1cccs1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is HKRDAIZYPKMGNF-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-21(2)10-5-11-22-18(16-7-4-13-27-16)17(19(24)20(22)25)15(23)9-8-14-6-3-12-26-14/h3-4,6-9,12-13,18,24H,5,10-11H2,1-2H3/b9-8+.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 386.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 6225405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).