(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H17NO4S — CID 81062206

IUPAC(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCOCCN(C)C(=O)c1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-3-18-7-6-14(2)13(17)10-8-11(19-9-10)4-5-12(15)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,16)/b5-4+
InChIKeyMBNVXZGXOXGIDH-SNAWJCMRSA-N
MW283.35 g/mol
LogP1.95
Rot. Bonds7

About (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 81062206) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID81062206
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCOCCN(C)C(=O)c1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-3-18-7-6-14(2)13(17)10-8-11(19-9-10)4-5-12(15)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,16)/b5-4+
InChIKeyMBNVXZGXOXGIDH-SNAWJCMRSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690979
(E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81475998
3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684008
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 81043892
3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692103
3-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691568
3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690456
3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691743
N-(2-ethoxyethyl)-N-methylbenzamide
CID 81074695
3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79689903
3,5-dibromo-N-(2-ethoxyethyl)-N-methylbenzamide
CID 103909435

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 81062206) is (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CCOCCN(C)C(=O)c1csc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MBNVXZGXOXGIDH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-18-7-6-14(2)13(17)10-8-11(19-9-10)4-5-12(15)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,16)/b5-4+.
What are the key properties of (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81062206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).