methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate

C9H9NO3S — CID 167065475

IUPACmethyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1csc(C(N)=O)c1
InChIInChI=1S/C9H9NO3S/c1-13-8(11)3-2-6-4-7(9(10)12)14-5-6/h2-5H,1H3,(H2,10,12)/b3-2+
InChIKeyIATLDIMRKVBBCA-NSCUHMNNSA-N
MW211.24 g/mol
LogP1.03
Rot. Bonds3

About methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate

methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate (PubChem CID 167065475) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate
PubChem CID167065475
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Namemethyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1csc(C(N)=O)c1
InChIInChI=1S/C9H9NO3S/c1-13-8(11)3-2-6-4-7(9(10)12)14-5-6/h2-5H,1H3,(H2,10,12)/b3-2+
InChIKeyIATLDIMRKVBBCA-NSCUHMNNSA-N
XLogP1.03
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.03
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)-3-(5-acetylthiophen-3-yl)prop-2-enoate
CID 155466575
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(5-carbamoyl-3-pyridinyl)prop-2-enoate
CID 169478967
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (E)-3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 131247546
methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate
CID 140560336
methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 88844437
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate (CID 167065475) is methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate is COC(=O)/C=C/c1csc(C(N)=O)c1.
What is the InChIKey of methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate?
The InChIKey is IATLDIMRKVBBCA-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-13-8(11)3-2-6-4-7(9(10)12)14-5-6/h2-5H,1H3,(H2,10,12)/b3-2+.
What are the key properties of methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate?
methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate has a molecular weight of 211.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 167065475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).