2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid

C16H12O4S — CID 21268545

IUPAC2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cc(C(=O)c2ccco2)c2sccc2c1
InChIInChI=1S/C16H12O4S/c1-9(16(18)19)11-7-10-4-6-21-15(10)12(8-11)14(17)13-3-2-5-20-13/h2-9H,1H3,(H,18,19)
InChIKeyOXQGQSUWNIINOS-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.91
Rot. Bonds4

About 2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid

2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid (PubChem CID 21268545) has the molecular formula C16H12O4S and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid
PubChem CID21268545
Molecular FormulaC16H12O4S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cc(C(=O)c2ccco2)c2sccc2c1
InChIInChI=1S/C16H12O4S/c1-9(16(18)19)11-7-10-4-6-21-15(10)12(8-11)14(17)13-3-2-5-20-13/h2-9H,1H3,(H,18,19)
InChIKeyOXQGQSUWNIINOS-UHFFFAOYSA-N
XLogP3.91
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(furan-3-carbonyl)-1-benzothiophen-5-yl]propanoic acid
CID 21268689
furan-2-yl-(2-methylthiophen-3-yl)methanone
CID 102830703
2-[2-[3-(furan-2-carbonyl)phenyl]propanoylamino]propanoic acid
CID 67200124
furan-2-carboxylic acid;methanol
CID 70611195
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932
N-(1-thiophen-3-ylethyl)furan-2-carboxamide
CID 64590791
N-[(2S)-2,5-dihydro-1,3-thiazol-2-yl]-2-[3-(furan-2-carbonyl)phenyl]propanamide
CID 91293700
(4-tert-butylphenyl)-(furan-2-yl)methanone
CID 12536587
furan-2-yl-(1-methylpyrrol-3-yl)methanone
CID 82280498
furan-2-yl-(3-propan-2-yloxyphenyl)methanone
CID 62919464
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
(2R)-2-[3-(furan-2-carbonyl)phenyl]-N-[5-(trifluoromethyl)thiopyran-2-ylidene]propanamide
CID 143242984

Frequently Asked Questions

What is the IUPAC name of 2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid?
The IUPAC name of 2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid (CID 21268545) is 2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid.
What is the SMILES notation for 2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid?
The canonical SMILES for 2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid is CC(C(=O)O)c1cc(C(=O)c2ccco2)c2sccc2c1.
What is the InChIKey of 2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid?
The InChIKey is OXQGQSUWNIINOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c1-9(16(18)19)11-7-10-4-6-21-15(10)12(8-11)14(17)13-3-2-5-20-13/h2-9H,1H3,(H,18,19).
What are the key properties of 2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid?
2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid has a molecular weight of 300.33 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(furan-2-carbonyl)-1-benzothiophen-5-yl]propanoic acid is sourced from PubChem (CID 21268545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).