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

C11H12N2O4S — CID 54265266

IUPACmethyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(C(N)=O)s1)NC(C)=O
InChIInChI=1S/C11H12N2O4S/c1-6(14)13-8(11(16)17-2)5-7-3-4-9(18-7)10(12)15/h3-5H,1-2H3,(H2,12,15)(H,13,14)
InChIKeyRGHOXCDXVITYRU-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.50
Rot. Bonds4

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

methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate (PubChem CID 54265266) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate
PubChem CID54265266
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Namemethyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(C(N)=O)s1)NC(C)=O
InChIInChI=1S/C11H12N2O4S/c1-6(14)13-8(11(16)17-2)5-7-3-4-9(18-7)10(12)15/h3-5H,1-2H3,(H2,12,15)(H,13,14)
InChIKeyRGHOXCDXVITYRU-UHFFFAOYSA-N
XLogP0.50
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate
CID 131851535
methyl (Z)-2-acetamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180766
methyl (Z)-2-acetamido-3-[5-[dimethyl(prop-2-enyl)silyl]thiophen-2-yl]prop-2-enoate
CID 18469680
methyl (E)-2-acetamido-3-pyridin-4-ylprop-2-enoate
CID 121219344
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771
methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 4066470
methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate
CID 67301814
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
methyl (Z)-2-acetamido-3-iodoprop-2-enoate
CID 15940885
methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate
CID 170994031
methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 165350656
5-aminothiophene-2-carboxamide;methyl 5-aminothiophene-2-carboxylate
CID 158503805

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate?
The IUPAC name of methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate (CID 54265266) is methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate is COC(=O)C(=Cc1ccc(C(N)=O)s1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate?
The InChIKey is RGHOXCDXVITYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-6(14)13-8(11(16)17-2)5-7-3-4-9(18-7)10(12)15/h3-5H,1-2H3,(H2,12,15)(H,13,14).
What are the key properties of methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate?
methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate has a molecular weight of 268.29 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(5-carbamoylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 54265266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).