methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate

C14H18N2O6S — CID 10088738

IUPACmethyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/NC(=O)c1cccs1)C(=O)NCC(OC)OC
InChIInChI=1S/C14H18N2O6S/c1-20-11(21-2)8-16-12(17)9(14(19)22-3)7-15-13(18)10-5-4-6-23-10/h4-7,11H,8H2,1-3H3,(H,15,18)(H,16,17)/b9-7+
InChIKeyOCDAKCBXRFHMDJ-VQHVLOKHSA-N
MW342.37 g/mol
LogP0.27
Rot. Bonds8

About methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate

methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate (PubChem CID 10088738) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate
PubChem CID10088738
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Namemethyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/NC(=O)c1cccs1)C(=O)NCC(OC)OC
InChIInChI=1S/C14H18N2O6S/c1-20-11(21-2)8-16-12(17)9(14(19)22-3)7-15-13(18)10-5-4-6-23-10/h4-7,11H,8H2,1-3H3,(H,15,18)(H,16,17)/b9-7+
InChIKeyOCDAKCBXRFHMDJ-VQHVLOKHSA-N
XLogP0.27
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate?
The IUPAC name of methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate (CID 10088738) is methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate is COC(=O)/C(=C/NC(=O)c1cccs1)C(=O)NCC(OC)OC.
What is the InChIKey of methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate?
The InChIKey is OCDAKCBXRFHMDJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-20-11(21-2)8-16-12(17)9(14(19)22-3)7-15-13(18)10-5-4-6-23-10/h4-7,11H,8H2,1-3H3,(H,15,18)(H,16,17)/b9-7+.
What are the key properties of methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate?
methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate has a molecular weight of 342.37 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2,2-dimethoxyethylcarbamoyl)-3-(thiophene-2-carbonylamino)prop-2-enoate is sourced from PubChem (CID 10088738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).