ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate

C17H21NO4S2 — CID 16956753

IUPACethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C17H21NO4S2/c1-3-22-17(19)15-16(13-6-4-5-7-14(13)23-15)24(20,21)18-10-8-12(2)9-11-18/h4-7,12H,3,8-11H2,1-2H3
InChIKeyUNOMURMDWPWTTD-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.50
Rot. Bonds4

About ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate

ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 16956753) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
PubChem CID16956753
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Nameethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C17H21NO4S2/c1-3-22-17(19)15-16(13-6-4-5-7-14(13)23-15)24(20,21)18-10-8-12(2)9-11-18/h4-7,12H,3,8-11H2,1-2H3
InChIKeyUNOMURMDWPWTTD-UHFFFAOYSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (CID 16956753) is ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is UNOMURMDWPWTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-3-22-17(19)15-16(13-6-4-5-7-14(13)23-15)24(20,21)18-10-8-12(2)9-11-18/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16956753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).