1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C20H21NO5S2 — CID 55884702

IUPAC1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCc2csc3ccccc23)cc1
InChIInChI=1S/C20H21NO5S2/c1-2-25-16-7-9-17(10-8-16)28(23,24)21-12-11-20(22)26-13-15-14-27-19-6-4-3-5-18(15)19/h3-10,14,21H,2,11-13H2,1H3
InChIKeyZPFWWMPHVGEDKI-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.71
Rot. Bonds9

About 1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 55884702) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID55884702
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCc2csc3ccccc23)cc1
InChIInChI=1S/C20H21NO5S2/c1-2-25-16-7-9-17(10-8-16)28(23,24)21-12-11-20(22)26-13-15-14-27-19-6-4-3-5-18(15)19/h3-10,14,21H,2,11-13H2,1H3
InChIKeyZPFWWMPHVGEDKI-UHFFFAOYSA-N
XLogP3.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-phenylphenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18226800
(5-fluoroquinolin-8-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 55649316
(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3665647
2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792619
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4043608
(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2570645
[2-(2-ethoxyanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35777078
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29193997
1-benzothiophen-3-ylmethyl 4-methylpentanoate
CID 55885356
3-[(4-ethoxyphenyl)sulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 27514876
(1-propyltetrazol-5-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18204568

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 55884702) is 1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCc2csc3ccccc23)cc1.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is ZPFWWMPHVGEDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-2-25-16-7-9-17(10-8-16)28(23,24)21-12-11-20(22)26-13-15-14-27-19-6-4-3-5-18(15)19/h3-10,14,21H,2,11-13H2,1H3.
What are the key properties of 1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 419.52 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55884702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).