5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate

C26H12O8S5-4 — CID 123752235

IUPAC5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
SMILESO=C([O-])Cc1cc(-c2ccc(C(=O)[O-])s2)sc1-c1ccc(-c2sc(-c3ccc(C(=O)[O-])s3)cc2CC(=O)[O-])s1
InChIInChI=1S/C26H16O8S5/c27-21(28)9-11-7-19(13-1-5-17(35-13)25(31)32)38-23(11)15-3-4-16(37-15)24-12(10-22(29)30)8-20(39-24)14-2-6-18(36-14)26(33)34/h1-8H,9-10H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/p-4
InChIKeySZFMXSCJFCPHEZ-UHFFFAOYSA-J
MW612.71 g/mol
LogP1.97
Rot. Bonds10

About 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate

5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate (PubChem CID 123752235) has the molecular formula C26H12O8S5-4 and a molecular weight of 612.71 g/mol. Its IUPAC name is 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
PubChem CID123752235
Molecular FormulaC26H12O8S5-4
Molecular Weight612.71 g/mol
Exact Mass611.92
IUPAC Name5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
SMILESO=C([O-])Cc1cc(-c2ccc(C(=O)[O-])s2)sc1-c1ccc(-c2sc(-c3ccc(C(=O)[O-])s3)cc2CC(=O)[O-])s1
InChIInChI=1S/C26H16O8S5/c27-21(28)9-11-7-19(13-1-5-17(35-13)25(31)32)38-23(11)15-3-4-16(37-15)24-12(10-22(29)30)8-20(39-24)14-2-6-18(36-14)26(33)34/h1-8H,9-10H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/p-4
InChIKeySZFMXSCJFCPHEZ-UHFFFAOYSA-J
XLogP1.97
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The IUPAC name of 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate (CID 123752235) is 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The canonical SMILES for 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate is O=C([O-])Cc1cc(-c2ccc(C(=O)[O-])s2)sc1-c1ccc(-c2sc(-c3ccc(C(=O)[O-])s3)cc2CC(=O)[O-])s1.
What is the InChIKey of 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The InChIKey is SZFMXSCJFCPHEZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H16O8S5/c27-21(28)9-11-7-19(13-1-5-17(35-13)25(31)32)38-23(11)15-3-4-16(37-15)24-12(10-22(29)30)8-20(39-24)14-2-6-18(36-14)26(33)34/h1-8H,9-10H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/p-4.
What are the key properties of 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate has a molecular weight of 612.71 g/mol, XLogP of 1.97, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(carboxylatomethyl)-5-[5-[3-(carboxylatomethyl)-5-(5-carboxylatothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 123752235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).