[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

C20H20F2N2O4S — CID 46617149

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)c1C
InChIInChI=1S/C20H20F2N2O4S/c1-9-11(3)29-19(24-18(26)12-4-5-12)16(9)20(27)28-10(2)17(25)23-15-8-13(21)6-7-14(15)22/h6-8,10,12H,4-5H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyHMXQNRGCFHGKQV-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.18
Rot. Bonds6

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 46617149) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID46617149
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)c1C
InChIInChI=1S/C20H20F2N2O4S/c1-9-11(3)29-19(24-18(26)12-4-5-12)16(9)20(27)28-10(2)17(25)23-15-8-13(21)6-7-14(15)22/h6-8,10,12H,4-5H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyHMXQNRGCFHGKQV-UHFFFAOYSA-N
XLogP4.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43014203
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46817687
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 17421417
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 11926361
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-(methylamino)-1,3-thiazole-4-carboxylate
CID 56793347
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 30090805
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062723
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate
CID 55421802
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979230
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 9383653
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634659

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 46617149) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C2CC2)c(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)c1C.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HMXQNRGCFHGKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c1-9-11(3)29-19(24-18(26)12-4-5-12)16(9)20(27)28-10(2)17(25)23-15-8-13(21)6-7-14(15)22/h6-8,10,12H,4-5H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 46617149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).