disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate

C20H12Na2O4S4 — CID 56838613

IUPACdisodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate
SMILESO=C([O-])Cc1ccsc1-c1ccc(-c2ccc(-c3sccc3CC(=O)[O-])s2)s1.[Na+].[Na+]
InChIInChI=1S/C20H14O4S4.2Na/c21-17(22)9-11-5-7-25-19(11)15-3-1-13(27-15)14-2-4-16(28-14)20-12(6-8-26-20)10-18(23)24;;/h1-8H,9-10H2,(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKeyVDZCXPNQXOWHHZ-UHFFFAOYSA-L
MW490.56 g/mol
LogP-2.47
Rot. Bonds7

About disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate

disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate (PubChem CID 56838613) has the molecular formula C20H12Na2O4S4 and a molecular weight of 490.56 g/mol. Its IUPAC name is disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate.

Molecular Properties

Compound Namedisodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate
PubChem CID56838613
Molecular FormulaC20H12Na2O4S4
Molecular Weight490.56 g/mol
Exact Mass489.94
IUPAC Namedisodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate
SMILESO=C([O-])Cc1ccsc1-c1ccc(-c2ccc(-c3sccc3CC(=O)[O-])s2)s1.[Na+].[Na+]
InChIInChI=1S/C20H14O4S4.2Na/c21-17(22)9-11-5-7-25-19(11)15-3-1-13(27-15)14-2-4-16(28-14)20-12(6-8-26-20)10-18(23)24;;/h1-8H,9-10H2,(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKeyVDZCXPNQXOWHHZ-UHFFFAOYSA-L
XLogP-2.47
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 5-2.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate?
The IUPAC name of disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate (CID 56838613) is disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate.
What is the SMILES notation for disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate?
The canonical SMILES for disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate is O=C([O-])Cc1ccsc1-c1ccc(-c2ccc(-c3sccc3CC(=O)[O-])s2)s1.[Na+].[Na+].
What is the InChIKey of disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate?
The InChIKey is VDZCXPNQXOWHHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H14O4S4.2Na/c21-17(22)9-11-5-7-25-19(11)15-3-1-13(27-15)14-2-4-16(28-14)20-12(6-8-26-20)10-18(23)24;;/h1-8H,9-10H2,(H,21,22)(H,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate?
disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate has a molecular weight of 490.56 g/mol, XLogP of -2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-[5-[5-[3-(carboxylatomethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]acetate is sourced from PubChem (CID 56838613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).