3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C21H19N3O4S — CID 4894774

IUPAC3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccs1
InChIInChI=1S/C21H19N3O4S/c25-16(7-6-15-4-1-12-28-15)18-19(17-5-2-13-29-17)24(21(27)20(18)26)10-3-9-23-11-8-22-14-23/h1-2,4-8,11-14,19,26H,3,9-10H2
InChIKeyMWYPHMPIOXTFQF-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.61
Rot. Bonds8

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

3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 4894774) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID4894774
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccs1
InChIInChI=1S/C21H19N3O4S/c25-16(7-6-15-4-1-12-28-15)18-19(17-5-2-13-29-17)24(21(27)20(18)26)10-3-9-23-11-8-22-14-23/h1-2,4-8,11-14,19,26H,3,9-10H2
InChIKeyMWYPHMPIOXTFQF-UHFFFAOYSA-N
XLogP3.61
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 4894774) is 3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one is O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccs1.
What is the InChIKey of 3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is MWYPHMPIOXTFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-16(7-6-15-4-1-12-28-15)18-19(17-5-2-13-29-17)24(21(27)20(18)26)10-3-9-23-11-8-22-14-23/h1-2,4-8,11-14,19,26H,3,9-10H2.
What are the key properties of 3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 409.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4894774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).