methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate

C11H12BrNO3S — CID 43407643

IUPACmethyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C11H12BrNO3S/c1-13(7-11(15)16-2)10(14)6-4-8-3-5-9(12)17-8/h3-6H,7H2,1-2H3/b6-4+
InChIKeyRGWSCSZXQMUVBT-GQCTYLIASA-N
MW318.19 g/mol
LogP2.16
Rot. Bonds4

About methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate

methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate (PubChem CID 43407643) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate
PubChem CID43407643
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Namemethyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C11H12BrNO3S/c1-13(7-11(15)16-2)10(14)6-4-8-3-5-9(12)17-8/h3-6H,7H2,1-2H3/b6-4+
InChIKeyRGWSCSZXQMUVBT-GQCTYLIASA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 51155113
(E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 115759827
methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate
CID 75413211
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 54925917
2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
CID 76949917
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 30549045
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid
CID 54946119
methyl 2-[methyl-[3-(1,3-thiazol-4-yl)prop-2-enoyl]amino]acetate
CID 174410382
(E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
CID 55329737
3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 79380946
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate (CID 43407643) is methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate is COC(=O)CN(C)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate?
The InChIKey is RGWSCSZXQMUVBT-GQCTYLIASA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-13(7-11(15)16-2)10(14)6-4-8-3-5-9(12)17-8/h3-6H,7H2,1-2H3/b6-4+.
What are the key properties of methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate?
methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate has a molecular weight of 318.19 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate is sourced from PubChem (CID 43407643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).