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

C23H22BrNO5S — CID 108624572

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccs1
InChIInChI=1S/C23H22BrNO5S/c1-13(2)29-9-4-8-25-20(18-5-3-10-31-18)19(22(27)23(25)28)21(26)17-12-14-11-15(24)6-7-16(14)30-17/h3,5-7,10-13,20,27H,4,8-9H2,1-2H3
InChIKeyNNLNILOMWBOBFI-UHFFFAOYSA-N
MW504.40 g/mol
LogP5.65
Rot. Bonds8

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108624572) has the molecular formula C23H22BrNO5S and a molecular weight of 504.40 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108624572
Molecular FormulaC23H22BrNO5S
Molecular Weight504.40 g/mol
Exact Mass503.04
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccs1
InChIInChI=1S/C23H22BrNO5S/c1-13(2)29-9-4-8-25-20(18-5-3-10-31-18)19(22(27)23(25)28)21(26)17-12-14-11-15(24)6-7-16(14)30-17/h3,5-7,10-13,20,27H,4,8-9H2,1-2H3
InChIKeyNNLNILOMWBOBFI-UHFFFAOYSA-N
XLogP5.65
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.65
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108624572) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one is CC(C)OCCCN1C(=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-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is NNLNILOMWBOBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO5S/c1-13(2)29-9-4-8-25-20(18-5-3-10-31-18)19(22(27)23(25)28)21(26)17-12-14-11-15(24)6-7-16(14)30-17/h3,5-7,10-13,20,27H,4,8-9H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 504.40 g/mol, XLogP of 5.65, 8 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-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108624572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).