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

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

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Related Compounds

methyl 2-[2-[5-[5-benzoyl-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate
CID 71230631
2-[2-[5-[3-(carboxymethyl)-5-(3-propan-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid
CID 90929560
5-[4-(2-methoxy-2-oxoethyl)-5-[5-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 56839054
methyl 2-[4-(thiophene-2-carbonyl)phenyl]acetate
CID 21391799
2-[2-[5-[3-(carboxymethyl)-5-thiophen-2-ylthiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid
CID 45254028
methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate
CID 15422593
methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate
CID 82348614
dithiophen-2-ylmethanone;2-thiophen-2-ylthiophene
CID 161486915
[5-(thiophene-2-carbonyl)thieno[3,2-b]thiophen-2-yl]-thiophen-2-ylmethanone
CID 102424317
methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate
CID 67895794
[10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone
CID 102424318
methyl 2-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)acetate
CID 61334161

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).