methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate

C10H10ClNO3S — CID 131851535

IUPACmethyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(Cl)s1)NC(C)=O
InChIInChI=1S/C10H10ClNO3S/c1-6(13)12-8(10(14)15-2)5-7-3-4-9(11)16-7/h3-5H,1-2H3,(H,12,13)
InChIKeyMMJAWLPHRYXDRJ-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.05
Rot. Bonds3

About methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate

methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate (PubChem CID 131851535) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate
PubChem CID131851535
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Namemethyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(Cl)s1)NC(C)=O
InChIInChI=1S/C10H10ClNO3S/c1-6(13)12-8(10(14)15-2)5-7-3-4-9(11)16-7/h3-5H,1-2H3,(H,12,13)
InChIKeyMMJAWLPHRYXDRJ-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate?
The IUPAC name of methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate (CID 131851535) is methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate is COC(=O)C(=Cc1ccc(Cl)s1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate?
The InChIKey is MMJAWLPHRYXDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c1-6(13)12-8(10(14)15-2)5-7-3-4-9(11)16-7/h3-5H,1-2H3,(H,12,13).
What are the key properties of methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate?
methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate has a molecular weight of 259.71 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 131851535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).