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

C18H19NO5S — CID 122630728

IUPACethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(NCc2cccs2)c2c(c1OC)OCO2
InChIInChI=1S/C18H19NO5S/c1-3-22-15(20)7-6-12-9-14(19-10-13-5-4-8-25-13)17-18(16(12)21-2)24-11-23-17/h4-9,19H,3,10-11H2,1-2H3/b7-6+
InChIKeyILSVLMMTEDLJDS-VOTSOKGWSA-N
MW361.42 g/mol
LogP3.67
Rot. Bonds7

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

ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (PubChem CID 122630728) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
PubChem CID122630728
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Nameethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(NCc2cccs2)c2c(c1OC)OCO2
InChIInChI=1S/C18H19NO5S/c1-3-22-15(20)7-6-12-9-14(19-10-13-5-4-8-25-13)17-18(16(12)21-2)24-11-23-17/h4-9,19H,3,10-11H2,1-2H3/b7-6+
InChIKeyILSVLMMTEDLJDS-VOTSOKGWSA-N
XLogP3.67
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (CID 122630728) is ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(NCc2cccs2)c2c(c1OC)OCO2.
What is the InChIKey of ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The InChIKey is ILSVLMMTEDLJDS-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-22-15(20)7-6-12-9-14(19-10-13-5-4-8-25-13)17-18(16(12)21-2)24-11-23-17/h4-9,19H,3,10-11H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate has a molecular weight of 361.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is sourced from PubChem (CID 122630728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).