methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate

C9H10BrNO2S — CID 103254828

IUPACmethyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1cc(Br)cs1
InChIInChI=1S/C9H10BrNO2S/c1-13-9(12)2-3-11-5-8-4-7(10)6-14-8/h2-4,6,11H,5H2,1H3/b3-2+
InChIKeyRVTIPIFYOKNHPR-NSCUHMNNSA-N
MW276.16 g/mol
LogP2.29
Rot. Bonds4

About methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate

methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate (PubChem CID 103254828) has the molecular formula C9H10BrNO2S and a molecular weight of 276.16 g/mol. Its IUPAC name is methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate
PubChem CID103254828
Molecular FormulaC9H10BrNO2S
Molecular Weight276.16 g/mol
Exact Mass274.96
IUPAC Namemethyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1cc(Br)cs1
InChIInChI=1S/C9H10BrNO2S/c1-13-9(12)2-3-11-5-8-4-7(10)6-14-8/h2-4,6,11H,5H2,1H3/b3-2+
InChIKeyRVTIPIFYOKNHPR-NSCUHMNNSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate (CID 103254828) is methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate is COC(=O)/C=C/NCc1cc(Br)cs1.
What is the InChIKey of methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate?
The InChIKey is RVTIPIFYOKNHPR-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c1-13-9(12)2-3-11-5-8-4-7(10)6-14-8/h2-4,6,11H,5H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate?
methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate has a molecular weight of 276.16 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4-bromothiophen-2-yl)methylamino]prop-2-enoate is sourced from PubChem (CID 103254828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).