3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H19NO5S — CID 79690979

IUPAC3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOCCN(CCOC)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-19-7-5-15(6-8-20-2)14(18)11-9-12(21-10-11)3-4-13(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKeyWIKKCGUXBOPLIN-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.58
Rot. Bonds9

About 3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79690979) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79690979
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCOCCN(CCOC)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-19-7-5-15(6-8-20-2)14(18)11-9-12(21-10-11)3-4-13(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKeyWIKKCGUXBOPLIN-UHFFFAOYSA-N
XLogP1.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692298
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 81062206
3-[5-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907312
3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79689903
3-[4-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691935
3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971827
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684255
3-[5-[ethyl(2-methoxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909118
3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690082
3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692103
3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690083

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79690979) is 3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is COCCN(CCOC)C(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is WIKKCGUXBOPLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-7-5-15(6-8-20-2)14(18)11-9-12(21-10-11)3-4-13(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79690979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).