(E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C12H14N2O4S — CID 103103994

IUPAC(E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCN(CC(N)=O)C(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C12H14N2O4S/c1-2-14(7-10(13)15)12(18)9-5-3-8(19-9)4-6-11(16)17/h3-6H,2,7H2,1H3,(H2,13,15)(H,16,17)/b6-4+
InChIKeySDWNWXPKDOKUQN-GQCTYLIASA-N
MW282.32 g/mol
LogP0.79
Rot. Bonds6

About (E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 103103994) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID103103994
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCN(CC(N)=O)C(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C12H14N2O4S/c1-2-14(7-10(13)15)12(18)9-5-3-8(19-9)4-6-11(16)17/h3-6H,2,7H2,1H3,(H2,13,15)(H,16,17)/b6-4+
InChIKeySDWNWXPKDOKUQN-GQCTYLIASA-N
XLogP0.79
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
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 (E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 103103994) is (E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is CCN(CC(N)=O)C(=O)c1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is SDWNWXPKDOKUQN-GQCTYLIASA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-14(7-10(13)15)12(18)9-5-3-8(19-9)4-6-11(16)17/h3-6H,2,7H2,1H3,(H2,13,15)(H,16,17)/b6-4+.
What are the key properties of (E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 103103994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).