2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate

C19H22FN3O5S — CID 2564184

IUPAC2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)CNc2ccc(C)c(F)c2)sc(C(N)=O)c1C
InChIInChI=1S/C19H22FN3O5S/c1-10-4-5-12(8-13(10)20)22-9-14(24)23-18-15(19(26)28-7-6-27-3)11(2)16(29-18)17(21)25/h4-5,8,22H,6-7,9H2,1-3H3,(H2,21,25)(H,23,24)
InChIKeyNUWDWQAQRIWUOY-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.46
Rot. Bonds9

About 2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate

2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2564184) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2564184
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Name2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)CNc2ccc(C)c(F)c2)sc(C(N)=O)c1C
InChIInChI=1S/C19H22FN3O5S/c1-10-4-5-12(8-13(10)20)22-9-14(24)23-18-15(19(26)28-7-6-27-3)11(2)16(29-18)17(21)25/h4-5,8,22H,6-7,9H2,1-3H3,(H2,21,25)(H,23,24)
InChIKeyNUWDWQAQRIWUOY-UHFFFAOYSA-N
XLogP2.46
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 2564184) is 2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate is COCCOC(=O)c1c(NC(=O)CNc2ccc(C)c(F)c2)sc(C(N)=O)c1C.
What is the InChIKey of 2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is NUWDWQAQRIWUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-10-4-5-12(8-13(10)20)22-9-14(24)23-18-15(19(26)28-7-6-27-3)11(2)16(29-18)17(21)25/h4-5,8,22H,6-7,9H2,1-3H3,(H2,21,25)(H,23,24).
What are the key properties of 2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate?
2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-carbamoyl-2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2564184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).