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

C17H20N2O5S2 — CID 16956755

IUPACethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C17H20N2O5S2/c1-2-24-17(21)14-15(12-5-3-4-6-13(12)25-14)26(22,23)19-9-7-11(8-10-19)16(18)20/h3-6,11H,2,7-10H2,1H3,(H2,18,20)
InChIKeyOEHAXCTZEZLRMQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.96
Rot. Bonds5

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

ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 16956755) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
PubChem CID16956755
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Nameethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C17H20N2O5S2/c1-2-24-17(21)14-15(12-5-3-4-6-13(12)25-14)26(22,23)19-9-7-11(8-10-19)16(18)20/h3-6,11H,2,7-10H2,1H3,(H2,18,20)
InChIKeyOEHAXCTZEZLRMQ-UHFFFAOYSA-N
XLogP1.96
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 16026512
CID 16026512
CID 16875718
CID 16875718
CID 16804922
CID 16804922
CID 16956753
CID 16956753
CID 71787121
CID 71787121
CID 71787161
CID 71787161
CID 18591947
CID 18591947
CID 20944607
CID 20944607
CID 20944609
CID 20944609
CID 20944624
CID 20944624
CID 69181930
CID 69181930
CID 8353491
CID 8353491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (CID 16956755) is ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is OEHAXCTZEZLRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-2-24-17(21)14-15(12-5-3-4-6-13(12)25-14)26(22,23)19-9-7-11(8-10-19)16(18)20/h3-6,11H,2,7-10H2,1H3,(H2,18,20).
What are the key properties of ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16956755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).