[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C15H14BrNO4S — CID 9019108

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C15H14BrNO4S/c1-17(8-11-6-7-22-10-11)14(18)9-20-15(19)5-3-12-2-4-13(16)21-12/h2-7,10H,8-9H2,1H3/b5-3+
InChIKeyUBTGWWNIZYFBNS-HWKANZROSA-N
MW384.25 g/mol
LogP3.32
Rot. Bonds6

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 9019108) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID9019108
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C15H14BrNO4S/c1-17(8-11-6-7-22-10-11)14(18)9-20-15(19)5-3-12-2-4-13(16)21-12/h2-7,10H,8-9H2,1H3/b5-3+
InChIKeyUBTGWWNIZYFBNS-HWKANZROSA-N
XLogP3.32
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9010237
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200352
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18205626
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203756
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868743
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868742
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,2-diphenylacetate
CID 9229252
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46817414
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 9019108) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is CN(Cc1ccsc1)C(=O)COC(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is UBTGWWNIZYFBNS-HWKANZROSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-17(8-11-6-7-22-10-11)14(18)9-20-15(19)5-3-12-2-4-13(16)21-12/h2-7,10H,8-9H2,1H3/b5-3+.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 384.25 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 9019108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).