2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid

C23H18O5S4 — CID 89429150

IUPAC2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESCOC(=O)Cc1cc(C(=O)c2cccs2)sc1-c1ccc(-c2sccc2C(C)C(=O)O)s1
InChIInChI=1S/C23H18O5S4/c1-12(23(26)27)14-7-9-30-22(14)17-6-5-16(31-17)21-13(11-19(24)28-2)10-18(32-21)20(25)15-4-3-8-29-15/h3-10,12H,11H2,1-2H3,(H,26,27)
InChIKeyFGJRMNTXGKXCNB-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.40
Rot. Bonds8

About 2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid

2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid (PubChem CID 89429150) has the molecular formula C23H18O5S4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid
PubChem CID89429150
Molecular FormulaC23H18O5S4
Molecular Weight502.66 g/mol
Exact Mass502.00
IUPAC Name2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid
SMILESCOC(=O)Cc1cc(C(=O)c2cccs2)sc1-c1ccc(-c2sccc2C(C)C(=O)O)s1
InChIInChI=1S/C23H18O5S4/c1-12(23(26)27)14-7-9-30-22(14)17-6-5-16(31-17)21-13(11-19(24)28-2)10-18(32-21)20(25)15-4-3-8-29-15/h3-10,12H,11H2,1-2H3,(H,26,27)
InChIKeyFGJRMNTXGKXCNB-UHFFFAOYSA-N
XLogP6.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The IUPAC name of 2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid (CID 89429150) is 2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The canonical SMILES for 2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid is COC(=O)Cc1cc(C(=O)c2cccs2)sc1-c1ccc(-c2sccc2C(C)C(=O)O)s1.
What is the InChIKey of 2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
The InChIKey is FGJRMNTXGKXCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S4/c1-12(23(26)27)14-7-9-30-22(14)17-6-5-16(31-17)21-13(11-19(24)28-2)10-18(32-21)20(25)15-4-3-8-29-15/h3-10,12H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid?
2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid has a molecular weight of 502.66 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3-(2-methoxy-2-oxoethyl)-5-(thiophene-2-carbonyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]propanoic acid is sourced from PubChem (CID 89429150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).