2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid

C16H13BrFNO5S — CID 166885530

IUPAC2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
SMILESCOCOc1ccc(F)cc1C(C(=O)O)N1Cc2sc(Br)cc2C1=O
InChIInChI=1S/C16H13BrFNO5S/c1-23-7-24-11-3-2-8(18)4-9(11)14(16(21)22)19-6-12-10(15(19)20)5-13(17)25-12/h2-5,14H,6-7H2,1H3,(H,21,22)
InChIKeyUFIFDVGDJOOEGV-UHFFFAOYSA-N
MW430.25 g/mol
LogP3.41
Rot. Bonds6

About 2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid

2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid (PubChem CID 166885530) has the molecular formula C16H13BrFNO5S and a molecular weight of 430.25 g/mol. Its IUPAC name is 2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
PubChem CID166885530
Molecular FormulaC16H13BrFNO5S
Molecular Weight430.25 g/mol
Exact Mass428.97
IUPAC Name2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
SMILESCOCOc1ccc(F)cc1C(C(=O)O)N1Cc2sc(Br)cc2C1=O
InChIInChI=1S/C16H13BrFNO5S/c1-23-7-24-11-3-2-8(18)4-9(11)14(16(21)22)19-6-12-10(15(19)20)5-13(17)25-12/h2-5,14H,6-7H2,1H3,(H,21,22)
InChIKeyUFIFDVGDJOOEGV-UHFFFAOYSA-N
XLogP3.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 135351649
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6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
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(2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
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CID 166950801
[4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate
CID 175154604
2-ethyl-4-fluoro-1-(methoxymethoxy)benzene
CID 177170323
methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate
CID 153408850
2-(5-chloro-2-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
CID 146381555
2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine
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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid?
The IUPAC name of 2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid (CID 166885530) is 2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid?
The canonical SMILES for 2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid is COCOc1ccc(F)cc1C(C(=O)O)N1Cc2sc(Br)cc2C1=O.
What is the InChIKey of 2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid?
The InChIKey is UFIFDVGDJOOEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO5S/c1-23-7-24-11-3-2-8(18)4-9(11)14(16(21)22)19-6-12-10(15(19)20)5-13(17)25-12/h2-5,14H,6-7H2,1H3,(H,21,22).
What are the key properties of 2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid?
2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid has a molecular weight of 430.25 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid is sourced from PubChem (CID 166885530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).