1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one

C24H28N2O3S — CID 18829087

IUPAC1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1cccs1
InChIInChI=1S/C24H28N2O3S/c1-3-25(4-2)15-9-16-26-22(20-12-8-17-30-20)21(23(28)24(26)29)19(27)14-13-18-10-6-5-7-11-18/h5-8,10-14,17,22,28H,3-4,9,15-16H2,1-2H3/b14-13+
InChIKeyQMAGXDVYCQNGFP-BUHFOSPRSA-N
MW424.57 g/mol
LogP4.46
Rot. Bonds10

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

1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 18829087) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID18829087
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1cccs1
InChIInChI=1S/C24H28N2O3S/c1-3-25(4-2)15-9-16-26-22(20-12-8-17-30-20)21(23(28)24(26)29)19(27)14-13-18-10-6-5-7-11-18/h5-8,10-14,17,22,28H,3-4,9,15-16H2,1-2H3/b14-13+
InChIKeyQMAGXDVYCQNGFP-BUHFOSPRSA-N
XLogP4.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-2-yl-2H-pyrrol-5-one
CID 18829078
1-[3-(diethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190296
2-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697541
1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190283
(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 28699337
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190308
1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 6190313
2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878434
2-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5345186
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
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 2926311
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878373

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one (CID 18829087) is 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one is CCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1cccs1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is QMAGXDVYCQNGFP-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-3-25(4-2)15-9-16-26-22(20-12-8-17-30-20)21(23(28)24(26)29)19(27)14-13-18-10-6-5-7-11-18/h5-8,10-14,17,22,28H,3-4,9,15-16H2,1-2H3/b14-13+.
What are the key properties of 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 424.57 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 18829087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).