ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate

C17H17NO6S2 — CID 118477180

IUPACethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1C)OCO2
InChIInChI=1S/C17H17NO6S2/c1-3-22-14(19)7-6-12-9-13(17-16(11(12)2)23-10-24-17)18-26(20,21)15-5-4-8-25-15/h4-9,18H,3,10H2,1-2H3/b7-6+
InChIKeyGKCXYFFZQSNAFV-VOTSOKGWSA-N
MW395.46 g/mol
LogP3.16
Rot. Bonds6

About ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate

ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (PubChem CID 118477180) has the molecular formula C17H17NO6S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
PubChem CID118477180
Molecular FormulaC17H17NO6S2
Molecular Weight395.46 g/mol
Exact Mass395.05
IUPAC Nameethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1C)OCO2
InChIInChI=1S/C17H17NO6S2/c1-3-22-14(19)7-6-12-9-13(17-16(11(12)2)23-10-24-17)18-26(20,21)15-5-4-8-25-15/h4-9,18H,3,10H2,1-2H3/b7-6+
InChIKeyGKCXYFFZQSNAFV-VOTSOKGWSA-N
XLogP3.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 123281197
N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
CID 134256439
cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 157449551
ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 122630728
3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid
CID 118477184
(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
CID 122633294
ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate
CID 39692796
diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate
CID 2322174
N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
CID 122633312
N-[2-(ethylaminomethyl)phenyl]thiophene-2-sulfonamide
CID 43606461
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
CID 102577172

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (CID 118477180) is ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1C)OCO2.
What is the InChIKey of ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The InChIKey is GKCXYFFZQSNAFV-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H17NO6S2/c1-3-22-14(19)7-6-12-9-13(17-16(11(12)2)23-10-24-17)18-26(20,21)15-5-4-8-25-15/h4-9,18H,3,10H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is sourced from PubChem (CID 118477180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).