[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

C22H26N2O4S — CID 43014203

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OC(C)C(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C22H26N2O4S/c1-13-15(3)29-21(24-20(26)17-9-10-17)18(13)22(27)28-14(2)19(25)23-12-11-16-7-5-4-6-8-16/h4-8,14,17H,9-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyGBDLIBKONBSSBR-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.62
Rot. Bonds8

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 43014203) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID43014203
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OC(C)C(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C22H26N2O4S/c1-13-15(3)29-21(24-20(26)17-9-10-17)18(13)22(27)28-14(2)19(25)23-12-11-16-7-5-4-6-8-16/h4-8,14,17H,9-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyGBDLIBKONBSSBR-UHFFFAOYSA-N
XLogP3.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46817687
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278666
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46617149
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634627
(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-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278633
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 15978073
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483544
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 18122595
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
CID 46619711
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 30090805

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 43014203) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C2CC2)c(C(=O)OC(C)C(=O)NCCc2ccccc2)c1C.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GBDLIBKONBSSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-13-15(3)29-21(24-20(26)17-9-10-17)18(13)22(27)28-14(2)19(25)23-12-11-16-7-5-4-6-8-16/h4-8,14,17H,9-12H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 43014203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).