(E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid

C11H12N2O4S — CID 43527723

IUPAC(E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(Cc1cccs1)C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H12N2O4S/c1-13(7-8-3-2-6-18-8)11(17)12-9(14)4-5-10(15)16/h2-6H,7H2,1H3,(H,15,16)(H,12,14,17)/b5-4+
InChIKeyDSUJKXVWBZONCT-SNAWJCMRSA-N
MW268.29 g/mol
LogP1.06
Rot. Bonds4

About (E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 43527723) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is (E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID43527723
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name(E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(Cc1cccs1)C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H12N2O4S/c1-13(7-8-3-2-6-18-8)11(17)12-9(14)4-5-10(15)16/h2-6H,7H2,1H3,(H,15,16)(H,12,14,17)/b5-4+
InChIKeyDSUJKXVWBZONCT-SNAWJCMRSA-N
XLogP1.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.06
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)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 43527723) is (E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid is CN(Cc1cccs1)C(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is DSUJKXVWBZONCT-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-13(7-8-3-2-6-18-8)11(17)12-9(14)4-5-10(15)16/h2-6H,7H2,1H3,(H,15,16)(H,12,14,17)/b5-4+.
What are the key properties of (E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43527723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).