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

C23H18O6S4 — CID 56839054

IUPAC5-[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
SMILESCOC(=O)Cc1ccsc1-c1ccc(-c2sc(-c3ccc(C(=O)O)s3)cc2CC(=O)OC)s1
InChIInChI=1S/C23H18O6S4/c1-28-19(24)10-12-7-8-30-21(12)15-4-5-16(32-15)22-13(11-20(25)29-2)9-18(33-22)14-3-6-17(31-14)23(26)27/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyRGRXTFSWGVCNLE-UHFFFAOYSA-N
MW518.66 g/mol
LogP6.06
Rot. Bonds8

About 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

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 (PubChem CID 56839054) has the molecular formula C23H18O6S4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID56839054
Molecular FormulaC23H18O6S4
Molecular Weight518.66 g/mol
Exact Mass518.00
IUPAC Name5-[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
SMILESCOC(=O)Cc1ccsc1-c1ccc(-c2sc(-c3ccc(C(=O)O)s3)cc2CC(=O)OC)s1
InChIInChI=1S/C23H18O6S4/c1-28-19(24)10-12-7-8-30-21(12)15-4-5-16(32-15)22-13(11-20(25)29-2)9-18(33-22)14-3-6-17(31-14)23(26)27/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyRGRXTFSWGVCNLE-UHFFFAOYSA-N
XLogP6.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cc1ccsc1-c1ccc(-c2sc(-c3ccc(C(=O)O)s3)cc2CC(=O)OC)s1.
What is the InChIKey of 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?
The InChIKey is RGRXTFSWGVCNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6S4/c1-28-19(24)10-12-7-8-30-21(12)15-4-5-16(32-15)22-13(11-20(25)29-2)9-18(33-22)14-3-6-17(31-14)23(26)27/h3-9H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 518.66 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56839054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).