4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid

C16H16O8S2 — CID 159092743

IUPAC4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
SMILESCCOC(=O)Cc1cscc1C(=O)O.O=C(O)Cc1cscc1C(=O)O
InChIInChI=1S/C9H10O4S.C7H6O4S/c1-2-13-8(10)3-6-4-14-5-7(6)9(11)12;8-6(9)1-4-2-12-3-5(4)7(10)11/h4-5H,2-3H2,1H3,(H,11,12);2-3H,1H2,(H,8,9)(H,10,11)
InChIKeyKCGVLLICMXNNEM-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.63
Rot. Bonds7

About 4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid

4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid (PubChem CID 159092743) has the molecular formula C16H16O8S2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
PubChem CID159092743
Molecular FormulaC16H16O8S2
Molecular Weight400.43 g/mol
Exact Mass400.03
IUPAC Name4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
SMILESCCOC(=O)Cc1cscc1C(=O)O.O=C(O)Cc1cscc1C(=O)O
InChIInChI=1S/C9H10O4S.C7H6O4S/c1-2-13-8(10)3-6-4-14-5-7(6)9(11)12;8-6(9)1-4-2-12-3-5(4)7(10)11/h4-5H,2-3H2,1H3,(H,11,12);2-3H,1H2,(H,8,9)(H,10,11)
InChIKeyKCGVLLICMXNNEM-UHFFFAOYSA-N
XLogP2.63
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-methoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 14326173
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
2-amino-4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 70297607
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid
CID 91394564
4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
CID 11358513
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]acetate
CID 25113890
CID 158810794
CID 158810794
ethyl butanoate;phthalic acid
CID 175043682
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-phenylacetate
CID 7590
ethyl 2-(2-ethylphenyl)acetate
CID 45489731

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid (CID 159092743) is 4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid is CCOC(=O)Cc1cscc1C(=O)O.O=C(O)Cc1cscc1C(=O)O.
What is the InChIKey of 4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid?
The InChIKey is KCGVLLICMXNNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S.C7H6O4S/c1-2-13-8(10)3-6-4-14-5-7(6)9(11)12;8-6(9)1-4-2-12-3-5(4)7(10)11/h4-5H,2-3H2,1H3,(H,11,12);2-3H,1H2,(H,8,9)(H,10,11).
What are the key properties of 4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid?
4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 159092743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).