(3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate

C20H19NO5S2 — CID 7887439

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2s1
InChIInChI=1S/C20H19NO5S2/c22-20(19-13-16-5-1-2-7-18(16)27-19)26-14-15-4-3-6-17(12-15)28(23,24)21-8-10-25-11-9-21/h1-7,12-13H,8-11,14H2
InChIKeyZLIWLKCBZJWMSV-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.28
Rot. Bonds5

About (3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate

(3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate (PubChem CID 7887439) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate
PubChem CID7887439
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2s1
InChIInChI=1S/C20H19NO5S2/c22-20(19-13-16-5-1-2-7-18(16)27-19)26-14-15-4-3-6-17(12-15)28(23,24)21-8-10-25-11-9-21/h1-7,12-13H,8-11,14H2
InChIKeyZLIWLKCBZJWMSV-UHFFFAOYSA-N
XLogP3.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate (CID 7887439) is (3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate is O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2s1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate?
The InChIKey is ZLIWLKCBZJWMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c22-20(19-13-16-5-1-2-7-18(16)27-19)26-14-15-4-3-6-17(12-15)28(23,24)21-8-10-25-11-9-21/h1-7,12-13H,8-11,14H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate?
(3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7887439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).