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

C27H22O4S5 — CID 90929560

About 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

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 (PubChem CID 90929560) has the molecular formula C27H22O4S5 and a molecular weight of 570.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90929560
• Molecular Formula: C27H22O4S5
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.01
• IUPAC Name: 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
• SMILES: CC(C)c1ccsc1-c1cc(CC(=O)O)c(-c2ccc(-c3sc(-c4cccs4)cc3CC(=O)O)s2)s1
• InChI: InChI=1S/C27H22O4S5/c1-14(2)17-7-9-33-27(17)22-11-16(13-24(30)31)26(36-22)20-6-5-19(34-20)25-15(12-23(28)29)10-21(35-25)18-4-3-8-32-18/h3-11,14H,12-13H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: QFVFDWPGRZQASY-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1ccsc1-c1cc(CC(=O)O)c(-c2ccc(-c3sc(-c4cccs4)cc3CC(=O)O)s2)s1.

What is the InChIKey of 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?

The InChIKey is QFVFDWPGRZQASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O4S5/c1-14(2)17-7-9-33-27(17)22-11-16(13-24(30)31)26(36-22)20-6-5-19(34-20)25-15(12-23(28)29)10-21(35-25)18-4-3-8-32-18/h3-11,14H,12-13H2,1-2H3,(H,28,29)(H,30,31).

What are the key properties of 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?

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 has a molecular weight of 570.80 g/mol, XLogP of 9.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90929560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).