calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid)

C25H18CaO10S5 — CID 158464117

IUPACcalcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid)
SMILESO=C(O)c1cccs1.O=C(O)c1cccs1.O=C(O)c1cccs1.O=C([O-])c1cccs1.O=C([O-])c1cccs1.[Ca+2]
InChIInChI=1S/5C5H4O2S.Ca/c5*6-5(7)4-2-1-3-8-4;/h5*1-3H,(H,6,7);/q;;;;;+2/p-2
InChIKeyHFNRHUWRMSBAQB-UHFFFAOYSA-L
MW678.82 g/mol
LogP4.18
Rot. Bonds5

About calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid)

calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid) (PubChem CID 158464117) has the molecular formula C25H18CaO10S5 and a molecular weight of 678.82 g/mol. Its IUPAC name is calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid).

Molecular Properties

Compound Namecalcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid)
PubChem CID158464117
Molecular FormulaC25H18CaO10S5
Molecular Weight678.82 g/mol
Exact Mass677.91
IUPAC Namecalcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid)
SMILESO=C(O)c1cccs1.O=C(O)c1cccs1.O=C(O)c1cccs1.O=C([O-])c1cccs1.O=C([O-])c1cccs1.[Ca+2]
InChIInChI=1S/5C5H4O2S.Ca/c5*6-5(7)4-2-1-3-8-4;/h5*1-3H,(H,6,7);/q;;;;;+2/p-2
InChIKeyHFNRHUWRMSBAQB-UHFFFAOYSA-L
XLogP4.18
TPSA192.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

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CID 23672340
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2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674
(5-amino-1-carboxypentyl)azanium;thiophene-2-carboxylate
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oxido(thiophene-2-carbonyl)azanium
CID 141173864

Frequently Asked Questions

What is the IUPAC name of calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid)?
The IUPAC name of calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid) (CID 158464117) is calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid).
What is the SMILES notation for calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid)?
The canonical SMILES for calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid) is O=C(O)c1cccs1.O=C(O)c1cccs1.O=C(O)c1cccs1.O=C([O-])c1cccs1.O=C([O-])c1cccs1.[Ca+2].
What is the InChIKey of calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid)?
The InChIKey is HFNRHUWRMSBAQB-UHFFFAOYSA-L. The full InChI is InChI=1S/5C5H4O2S.Ca/c5*6-5(7)4-2-1-3-8-4;/h5*1-3H,(H,6,7);/q;;;;;+2/p-2.
What are the key properties of calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid)?
calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid) has a molecular weight of 678.82 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid) is sourced from PubChem (CID 158464117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).