ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate

C15H17NO5S2 — CID 16956752

IUPACethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C15H17NO5S2/c1-2-21-15(17)13-14(11-5-3-4-6-12(11)22-13)23(18,19)16-7-9-20-10-8-16/h3-6H,2,7-10H2,1H3
InChIKeyOPKXVECGQNYWSV-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.10
Rot. Bonds4

About ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate

ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 16956752) has the molecular formula C15H17NO5S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate
PubChem CID16956752
Molecular FormulaC15H17NO5S2
Molecular Weight355.44 g/mol
Exact Mass355.05
IUPAC Nameethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C15H17NO5S2/c1-2-21-15(17)13-14(11-5-3-4-6-12(11)22-13)23(18,19)16-7-9-20-10-8-16/h3-6H,2,7-10H2,1H3
InChIKeyOPKXVECGQNYWSV-UHFFFAOYSA-N
XLogP2.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate (CID 16956752) is ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is OPKXVECGQNYWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S2/c1-2-21-15(17)13-14(11-5-3-4-6-12(11)22-13)23(18,19)16-7-9-20-10-8-16/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate?
ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-morpholin-4-ylsulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16956752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).