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

C19H22N2O5S — CID 46817687

IUPAC[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OC(C)C(=O)NCc2ccco2)c1C
InChIInChI=1S/C19H22N2O5S/c1-10-12(3)27-18(21-17(23)13-6-7-13)15(10)19(24)26-11(2)16(22)20-9-14-5-4-8-25-14/h4-5,8,11,13H,6-7,9H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyJFPZJXJLTISSJF-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.17
Rot. Bonds7

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

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 46817687) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID46817687
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OC(C)C(=O)NCc2ccco2)c1C
InChIInChI=1S/C19H22N2O5S/c1-10-12(3)27-18(21-17(23)13-6-7-13)15(10)19(24)26-11(2)16(22)20-9-14-5-4-8-25-14/h4-5,8,11,13H,6-7,9H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyJFPZJXJLTISSJF-UHFFFAOYSA-N
XLogP3.17
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43014203
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27197247
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940188
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 11926361
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7760510
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278633
4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]oxycyclohexane-1-carboxylic acid
CID 114451272
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820560
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 29193764
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 654796
N-[2-[[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]amino]ethyl]cyclopropanecarboxamide
CID 115574214
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 46817687) is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C2CC2)c(C(=O)OC(C)C(=O)NCc2ccco2)c1C.
What is the InChIKey of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JFPZJXJLTISSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-10-12(3)27-18(21-17(23)13-6-7-13)15(10)19(24)26-11(2)16(22)20-9-14-5-4-8-25-14/h4-5,8,11,13H,6-7,9H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 46817687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).