ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate

C12H16BrNO2S — CID 80549177

IUPACethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H16BrNO2S/c1-3-16-12(15)5-4-6-14(2)8-11-7-10(13)9-17-11/h4-5,7,9H,3,6,8H2,1-2H3/b5-4+
InChIKeyJDNYZALDTCLPQA-SNAWJCMRSA-N
MW318.24 g/mol
LogP3.06
Rot. Bonds6

About ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate

ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate (PubChem CID 80549177) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate
PubChem CID80549177
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nameethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H16BrNO2S/c1-3-16-12(15)5-4-6-14(2)8-11-7-10(13)9-17-11/h4-5,7,9H,3,6,8H2,1-2H3/b5-4+
InChIKeyJDNYZALDTCLPQA-SNAWJCMRSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate (CID 80549177) is ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate is CCOC(=O)/C=C/CN(C)Cc1cc(Br)cs1.
What is the InChIKey of ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate?
The InChIKey is JDNYZALDTCLPQA-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-3-16-12(15)5-4-6-14(2)8-11-7-10(13)9-17-11/h4-5,7,9H,3,6,8H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate?
ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate has a molecular weight of 318.24 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate is sourced from PubChem (CID 80549177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).