ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate

C16H20N2O4S2 — CID 3243939

IUPACethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N
InChIInChI=1S/C16H20N2O4S2/c1-2-22-16(19)15-14(17)12-10-11(6-7-13(12)23-15)24(20,21)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,17H2,1H3
InChIKeyGIJOABQEMXWSHQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.83
Rot. Bonds4

About ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate

ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 3243939) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
PubChem CID3243939
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Nameethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N
InChIInChI=1S/C16H20N2O4S2/c1-2-22-16(19)15-14(17)12-10-11(6-7-13(12)23-15)24(20,21)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,17H2,1H3
InChIKeyGIJOABQEMXWSHQ-UHFFFAOYSA-N
XLogP2.83
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate (CID 3243939) is ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N.
What is the InChIKey of ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is GIJOABQEMXWSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-2-22-16(19)15-14(17)12-10-11(6-7-13(12)23-15)24(20,21)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,17H2,1H3.
What are the key properties of ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3243939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).