(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

C13H17NO4S — CID 104765280

IUPAC(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCOC(C)(C)CNC(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C13H17NO4S/c1-13(2,18-3)8-14-12(17)11-9(6-7-19-11)4-5-10(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)/b5-4+
InChIKeyXUJZLUBNQAYSAY-SNAWJCMRSA-N
MW283.35 g/mol
LogP2.00
Rot. Bonds6

About (E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 104765280) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID104765280
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCOC(C)(C)CNC(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C13H17NO4S/c1-13(2,18-3)8-14-12(17)11-9(6-7-19-11)4-5-10(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)/b5-4+
InChIKeyXUJZLUBNQAYSAY-SNAWJCMRSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.00
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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Related Compounds

3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 113466879
(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115521958
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106342223
3-[2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018568
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155
3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007770
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 104765280) is (E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is COC(C)(C)CNC(=O)c1sccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is XUJZLUBNQAYSAY-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2,18-3)8-14-12(17)11-9(6-7-19-11)4-5-10(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)/b5-4+.
What are the key properties of (E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 104765280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).