3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C21H18BrNO5S — CID 108624050

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccs1
InChIInChI=1S/C21H18BrNO5S/c1-27-8-3-7-23-18(16-4-2-9-29-16)17(20(25)21(23)26)19(24)15-11-12-10-13(22)5-6-14(12)28-15/h2,4-6,9-11,18,25H,3,7-8H2,1H3
InChIKeyMFPWNEQJOXJJBZ-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.87
Rot. Bonds7

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108624050) has the molecular formula C21H18BrNO5S and a molecular weight of 476.35 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108624050
Molecular FormulaC21H18BrNO5S
Molecular Weight476.35 g/mol
Exact Mass475.01
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccs1
InChIInChI=1S/C21H18BrNO5S/c1-27-8-3-7-23-18(16-4-2-9-29-16)17(20(25)21(23)26)19(24)15-11-12-10-13(22)5-6-14(12)28-15/h2,4-6,9-11,18,25H,3,7-8H2,1H3
InChIKeyMFPWNEQJOXJJBZ-UHFFFAOYSA-N
XLogP4.87
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 2498342
5-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 16013036
6-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 16013053
4-(benzofuran-2-carbonyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(thiophen-2-yl)-1H-pyrrol-2(5H)-one
CID 664584
4-(furan-2-ylcarbonyl)-3-hydroxy-1-(2-phenylethyl)-5-(thiophen-2-yl)-1,5-dihydro-2H-pyrrol-2-one
CID 3152754
1-[2-(diethylamino)ethyl]-3-hydroxy-4-[(7-methoxy-1-benzofuran-2-yl)carbonyl]-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one
CID 4203923
1-(3-(dimethylamino)propyl)-3-hydroxy-4-(7-methoxybenzofuran-2-carbonyl)-5-(thiophen-2-yl)-1H-pyrrol-2(5H)-one
CID 3510030
N-(tetrahydro-2H-pyran-4-yl)-N-(thiophen-2-ylmethyl)benzofuran-2-carboxamide
CID 76147241
2-(2-fluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 58285894
2-(4-fluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 58286107
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587399
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588269

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108624050) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccs1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is MFPWNEQJOXJJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5S/c1-27-8-3-7-23-18(16-4-2-9-29-16)17(20(25)21(23)26)19(24)15-11-12-10-13(22)5-6-14(12)28-15/h2,4-6,9-11,18,25H,3,7-8H2,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 476.35 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108624050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).