4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H17NO3S — CID 76992646

IUPAC4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C14H17NO3S/c1-9(10(2)14(17)18)13(16)15(11-5-6-11)8-12-4-3-7-19-12/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyGXZDOOKMLZXKCB-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.66
Rot. Bonds5

About 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992646) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992646
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C14H17NO3S/c1-9(10(2)14(17)18)13(16)15(11-5-6-11)8-12-4-3-7-19-12/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyGXZDOOKMLZXKCB-UHFFFAOYSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 90610647
3-amino-N-cyclopropyl-2,2,3-trimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 65269853
2-[carboxymethyl-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]acetic acid
CID 63647136
1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 62029716
N-cyclopropyl-2-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 78852309
3-tert-butyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)urea
CID 113224633
2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoic acid
CID 61448732
N-cyclopropyl-N-(thiophen-2-ylmethyl)oxane-4-carboxamide
CID 52571989
(2R)-2-amino-N-cyclopropyl-3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 113353364
(1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962163
N-cyclopropyl-3-methyl-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 116654649
3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-ethylamino]propanoic acid
CID 61449309

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992646) is 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(Cc1cccs1)C1CC1.
What is the InChIKey of 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is GXZDOOKMLZXKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(10(2)14(17)18)13(16)15(11-5-6-11)8-12-4-3-7-19-12/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).