2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate

C12H15NO4S — CID 118588646

IUPAC2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1sccc1C
InChIInChI=1S/C12H15NO4S/c1-8(2)10(14)16-6-5-13-12(15)17-11-9(3)4-7-18-11/h4,7H,1,5-6H2,2-3H3,(H,13,15)
InChIKeyPXHWOACDFRJSOB-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.26
Rot. Bonds5

About 2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 118588646) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID118588646
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1sccc1C
InChIInChI=1S/C12H15NO4S/c1-8(2)10(14)16-6-5-13-12(15)17-11-9(3)4-7-18-11/h4,7H,1,5-6H2,2-3H3,(H,13,15)
InChIKeyPXHWOACDFRJSOB-UHFFFAOYSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 23528158
2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746830
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate
CID 118056637
2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 118588645
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 118588646) is 2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1sccc1C.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is PXHWOACDFRJSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(2)10(14)16-6-5-13-12(15)17-11-9(3)4-7-18-11/h4,7H,1,5-6H2,2-3H3,(H,13,15).
What are the key properties of 2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 269.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118588646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).