2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid

C18H16O4S3 — CID 88544697

IUPAC2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid
SMILESCc1cc(COC=O)c(-c2ccc(-c3sc(C)cc3CC(=O)O)s2)s1
InChIInChI=1S/C18H16O4S3/c1-10-5-12(7-16(20)21)17(23-10)14-3-4-15(25-14)18-13(8-22-9-19)6-11(2)24-18/h3-6,9H,7-8H2,1-2H3,(H,20,21)
InChIKeyAHSYXHCJRWBXOJ-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.12
Rot. Bonds7

About 2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid

2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid (PubChem CID 88544697) has the molecular formula C18H16O4S3 and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid
PubChem CID88544697
Molecular FormulaC18H16O4S3
Molecular Weight392.52 g/mol
Exact Mass392.02
IUPAC Name2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid
SMILESCc1cc(COC=O)c(-c2ccc(-c3sc(C)cc3CC(=O)O)s2)s1
InChIInChI=1S/C18H16O4S3/c1-10-5-12(7-16(20)21)17(23-10)14-3-4-15(25-14)18-13(8-22-9-19)6-11(2)24-18/h3-6,9H,7-8H2,1-2H3,(H,20,21)
InChIKeyAHSYXHCJRWBXOJ-UHFFFAOYSA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-Ethoxycarbonyl-4-(2-thienyl)thiophene-2-carboxylic acid
CID 288489
Ethyl 2,5-dimethylthieno[3,2-b]thiophene-6-carboxylate
CID 102296550
Ethyl 2-methyl-5-phenylthieno[3,2-b]thiophene-3-carboxylate
CID 102296551
Ethyl 5-phenyl-3-thiophen-2-ylthiophene-2-carboxylate
CID 176429176
Ethyl 3-hexylthieno[3,2-b]thiophene-2-carboxylate
CID 16103450
Ethyl 6-nonylthieno[3,2-b]thiophene-5-carboxylate
CID 85998893
Ethyl 3-decyl-2,2'-bithiophene-5-carboxylate
CID 129875549
Methyl 2-[5-(3-methoxycarbonylthiophen-2-yl)thiophen-2-yl]thiophene-3-carboxylate
CID 167063537
Diethyl [2,2':4',2'':5'',4''':2''',2''''-quinquethiophene]-5',5'''-dicarboxylate
CID 101563897
Diethyl 2,5-dithiophen-2-ylthiophene-3,4-dicarboxylate
CID 101860672
Ethyl 2-[3,5-bis(3-ethoxycarbonylthiophen-2-yl)phenyl]thiophene-3-carboxylate
CID 101956932
2-Methyl-3-ethoxycarbonyl-5-methoxycarbonylthieno[3,2-b]thiophene
CID 129786760

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid (CID 88544697) is 2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid is Cc1cc(COC=O)c(-c2ccc(-c3sc(C)cc3CC(=O)O)s2)s1.
What is the InChIKey of 2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid?
The InChIKey is AHSYXHCJRWBXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S3/c1-10-5-12(7-16(20)21)17(23-10)14-3-4-15(25-14)18-13(8-22-9-19)6-11(2)24-18/h3-6,9H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid?
2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid has a molecular weight of 392.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3-(formyloxymethyl)-5-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid is sourced from PubChem (CID 88544697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).