methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate

C10H13NO2S — CID 103255822

IUPACmethyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccsc1
InChIInChI=1S/C10H13NO2S/c1-8(10(12)13-2)3-5-11-9-4-6-14-7-9/h3-4,6-7,11H,5H2,1-2H3/b8-3+
InChIKeyAQKGFXZYNFJOCB-FPYGCLRLSA-N
MW211.29 g/mol
LogP2.28
Rot. Bonds4

About methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate

methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate (PubChem CID 103255822) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
PubChem CID103255822
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccsc1
InChIInChI=1S/C10H13NO2S/c1-8(10(12)13-2)3-5-11-9-4-6-14-7-9/h3-4,6-7,11H,5H2,1-2H3/b8-3+
InChIKeyAQKGFXZYNFJOCB-FPYGCLRLSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.28
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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Related Compounds

methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate
CID 103250546
methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
CID 103728185
methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
CID 114253179
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
CID 103251384
methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate
CID 103233920
methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
CID 103235636
methyl 2-methyl-4-[(1-methylpyrazol-4-yl)amino]but-2-enoate
CID 103256778
methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319
methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
CID 103236996
methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
CID 103247272
methyl 4-(tert-butylamino)-2-methylbut-2-enoate
CID 103728179

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate (CID 103255822) is methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate is COC(=O)/C(C)=C/CNc1ccsc1.
What is the InChIKey of methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate?
The InChIKey is AQKGFXZYNFJOCB-FPYGCLRLSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-8(10(12)13-2)3-5-11-9-4-6-14-7-9/h3-4,6-7,11H,5H2,1-2H3/b8-3+.
What are the key properties of methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate?
methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate has a molecular weight of 211.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate is sourced from PubChem (CID 103255822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).