2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane

C32H42O5S5 — CID 143976137

About 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane

2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane (PubChem CID 143976137) has the molecular formula C32H42O5S5 and a molecular weight of 667.02 g/mol. Its IUPAC name is 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane.

Molecular Properties

• Compound Name: 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane
• PubChem CID: 143976137
• Molecular Formula: C32H42O5S5
• Molecular Weight: 667.02 g/mol
• Exact Mass: 666.16
• IUPAC Name: 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane
• SMILES: C=CSC(=C)c1cc(CC(=O)O)c(-c2ccc(-c3sc(-c4cccs4)cc3CC(=O)O)s2)s1.CC.CC.CCC.CO
• InChI: InChI=1S/C24H18O4S5.C3H8.2C2H6.CH4O/c1-3-29-13(2)19-9-14(11-21(25)26)23(32-19)17-6-7-18(31-17)24-15(12-22(27)28)10-20(33-24)16-5-4-8-30-16;1-3-2;3*1-2/h3-10H,1-2,11-12H2,(H,25,26)(H,27,28);3H2,1-2H3;2*1-2H3;2H,1H3
• InChIKey: VJDWXCVRTNEDRQ-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.02
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane?

The IUPAC name of 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane (CID 143976137) is 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane.

What is the SMILES notation for 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane?

The canonical SMILES for 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane is C=CSC(=C)c1cc(CC(=O)O)c(-c2ccc(-c3sc(-c4cccs4)cc3CC(=O)O)s2)s1.CC.CC.CCC.CO.

What is the InChIKey of 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane?

The InChIKey is VJDWXCVRTNEDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4S5.C3H8.2C2H6.CH4O/c1-3-29-13(2)19-9-14(11-21(25)26)23(32-19)17-6-7-18(31-17)24-15(12-22(27)28)10-20(33-24)16-5-4-8-30-16;1-3-2;3*1-2/h3-10H,1-2,11-12H2,(H,25,26)(H,27,28);3H2,1-2H3;2*1-2H3;2H,1H3.

What are the key properties of 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane?

2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane has a molecular weight of 667.02 g/mol, XLogP of 11.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane is sourced from PubChem (CID 143976137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).