ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate

C18H24N2O4S2 — CID 4677057

IUPACethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1N
InChIInChI=1S/C18H24N2O4S2/c1-4-24-18(21)17-16(19)14-8-13(5-6-15(14)25-17)26(22,23)20-9-11(2)7-12(3)10-20/h5-6,8,11-12H,4,7,9-10,19H2,1-3H3
InChIKeyGRKADSLLECAERW-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.33
Rot. Bonds4

About ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate

ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 4677057) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
PubChem CID4677057
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Nameethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1N
InChIInChI=1S/C18H24N2O4S2/c1-4-24-18(21)17-16(19)14-8-13(5-6-15(14)25-17)26(22,23)20-9-11(2)7-12(3)10-20/h5-6,8,11-12H,4,7,9-10,19H2,1-3H3
InChIKeyGRKADSLLECAERW-UHFFFAOYSA-N
XLogP3.33
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-(4-((3,5-dimethylpiperidin-1-yl)sulfonyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 4419430
Methyl 3-(4-((3-methylpiperidin-1-yl)sulfonyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 5164450
Ethyl 3-amino-5-(morpholin-4-ylsulfonyl)-1-benzothiophene-2-carboxylate
CID 3237828
Ethyl 3-amino-5-(piperidin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate
CID 3243939
Methyl 3-(4-((2-methylpiperidin-1-yl)sulfonyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 3406748
Methyl 3-(4-(piperidin-1-ylsulfonyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 4677264
Ethyl 3-[(4-phenylpiperazin-1-yl)sulfonyl]-1-benzothiophene-2-carboxylate
CID 16034565
Methyl 3-(4-((4-methylpiperidin-1-yl)sulfonyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 5065245
methyl 3-(4-(N-methyl-N-phenylsulfamoyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 3458840
Ethyl 4-((4-((2-(methoxycarbonyl)benzo[b]thiophen-3-yl)carbamoyl)phenyl)sulfonyl)piperazine-1-carboxylate
CID 4063898
Methyl 3-(3-(methylsulfonyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 7565659
Methyl 3-[1-(thiophene-2-sulfonyl)piperidine-4-amido]-1-benzothiophene-2-carboxylate
CID 16803630

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (CID 4677057) is ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1N.
What is the InChIKey of ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is GRKADSLLECAERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-4-24-18(21)17-16(19)14-8-13(5-6-15(14)25-17)26(22,23)20-9-11(2)7-12(3)10-20/h5-6,8,11-12H,4,7,9-10,19H2,1-3H3.
What are the key properties of ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 3.33, 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-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4677057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).