(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid

C14H17NO4S — CID 60953299

IUPAC(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C14H17NO4S/c16-13(5-6-14(17)18)15(9-11-3-1-7-19-11)10-12-4-2-8-20-12/h2,4-6,8,11H,1,3,7,9-10H2,(H,17,18)/b6-5+
InChIKeyKJOCGFYQXPDYIF-AATRIKPKSA-N
MW295.36 g/mol
LogP1.90
Rot. Bonds6

About (E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid

(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid (PubChem CID 60953299) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid
PubChem CID60953299
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C14H17NO4S/c16-13(5-6-14(17)18)15(9-11-3-1-7-19-11)10-12-4-2-8-20-12/h2,4-6,8,11H,1,3,7,9-10H2,(H,17,18)/b6-5+
InChIKeyKJOCGFYQXPDYIF-AATRIKPKSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.90
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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Related Compounds

1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 60717923
(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 9194332
2-amino-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 54869237
3-iodo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389165
3,4-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60601065
N-(oxolan-2-ylmethyl)-4-propan-2-yl-N-(thiophen-2-ylmethyl)benzamide
CID 55438197
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 55456224
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
1-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-ynyl-1-(thiophen-2-ylmethyl)urea
CID 94179313
3-amino-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 54869247
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 55389257

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid (CID 60953299) is (E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid is O=C(O)/C=C/C(=O)N(Cc1cccs1)CC1CCCO1.
What is the InChIKey of (E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid?
The InChIKey is KJOCGFYQXPDYIF-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-13(5-6-14(17)18)15(9-11-3-1-7-19-11)10-12-4-2-8-20-12/h2,4-6,8,11H,1,3,7,9-10H2,(H,17,18)/b6-5+.
What are the key properties of (E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid?
(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid is sourced from PubChem (CID 60953299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).