ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H21NO4S2 — CID 1311440

IUPACethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)Cc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H21NO4S2/c1-2-23-18(20)16-14-10-6-7-11-15(14)24-17(16)19-25(21,22)12-13-8-4-3-5-9-13/h3-5,8-9,19H,2,6-7,10-12H2,1H3
InChIKeyZCZPRGVPKCAUNM-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.75
Rot. Bonds6

About ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1311440) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1311440
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Nameethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)Cc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H21NO4S2/c1-2-23-18(20)16-14-10-6-7-11-15(14)24-17(16)19-25(21,22)12-13-8-4-3-5-9-13/h3-5,8-9,19H,2,6-7,10-12H2,1H3
InChIKeyZCZPRGVPKCAUNM-UHFFFAOYSA-N
XLogP3.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1311440) is ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)Cc2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZCZPRGVPKCAUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-2-23-18(20)16-14-10-6-7-11-15(14)24-17(16)19-25(21,22)12-13-8-4-3-5-9-13/h3-5,8-9,19H,2,6-7,10-12H2,1H3.
What are the key properties of ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1311440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).