ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate

C15H17NO4S2 — CID 16956754

IUPACethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C15H17NO4S2/c1-2-20-15(17)13-14(11-7-3-4-8-12(11)21-13)22(18,19)16-9-5-6-10-16/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeySOUFOZHAHOIGDZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.86
Rot. Bonds4

About ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate

ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 16956754) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
PubChem CID16956754
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Nameethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C15H17NO4S2/c1-2-20-15(17)13-14(11-7-3-4-8-12(11)21-13)22(18,19)16-9-5-6-10-16/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeySOUFOZHAHOIGDZ-UHFFFAOYSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate (CID 16956754) is ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCC1.
What is the InChIKey of ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is SOUFOZHAHOIGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-2-20-15(17)13-14(11-7-3-4-8-12(11)21-13)22(18,19)16-9-5-6-10-16/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyrrolidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16956754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).