thiophene-2-carboxylate

C5H3O2S- — CID 5017639

IUPACthiophene-2-carboxylate
SMILESO=C([O-])c1cccs1
InChIInChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1
InChIKeyQERYCTSHXKAMIS-UHFFFAOYSA-M
MW127.14 g/mol
LogP0.11
Rot. Bonds1

About thiophene-2-carboxylate

thiophene-2-carboxylate (PubChem CID 5017639) has the molecular formula C5H3O2S- and a molecular weight of 127.14 g/mol. Its IUPAC name is thiophene-2-carboxylate.

Molecular Properties

Compound Namethiophene-2-carboxylate
PubChem CID5017639
Molecular FormulaC5H3O2S-
Molecular Weight127.14 g/mol
Exact Mass126.99
IUPAC Namethiophene-2-carboxylate
SMILESO=C([O-])c1cccs1
InChIInChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1
InChIKeyQERYCTSHXKAMIS-UHFFFAOYSA-M
XLogP0.11
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Thiophenecarboxylic acid
CID 10700
3-Thiophenecarboxylic acid, 5-methyl-
CID 209069
3-Methyl-2-thenoic acid
CID 90269
Methyl thenoate
CID 79340
5-(Methylsulfanyl)thiophene-2-carboxylic acid
CID 714372
5-Methylthiophene-2-carboxylic acid
CID 74713
4-Methylthiophene-2-carboxylic acid
CID 2794584
Ethyl 2-thenoate
CID 76052
4-Bromo-2-thiophenecarboxylic Acid
CID 610409
2,5-Thiophenedicarboxylic acid
CID 20273
5-Fluorothiophene-2-carboxylic acid
CID 11804901
5-(Difluoromethyl)thiophene-2-carboxylic acid
CID 18938081

Frequently Asked Questions

What is the IUPAC name of thiophene-2-carboxylate?
The IUPAC name of thiophene-2-carboxylate (CID 5017639) is thiophene-2-carboxylate.
What is the SMILES notation for thiophene-2-carboxylate?
The canonical SMILES for thiophene-2-carboxylate is O=C([O-])c1cccs1.
What is the InChIKey of thiophene-2-carboxylate?
The InChIKey is QERYCTSHXKAMIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1.
What are the key properties of thiophene-2-carboxylate?
thiophene-2-carboxylate has a molecular weight of 127.14 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophene-2-carboxylate is sourced from PubChem (CID 5017639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).