ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C16H25NO3S — CID 92756718

IUPACethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1sc(C(C)C)cc1C(=O)OCC
InChIInChI=1S/C16H25NO3S/c1-6-8-11(5)14(18)17-15-12(16(19)20-7-2)9-13(21-15)10(3)4/h9-11H,6-8H2,1-5H3,(H,17,18)/t11-/m0/s1
InChIKeyYINZFQNKEBSBCU-NSHDSACASA-N
MW311.45 g/mol
LogP4.42
Rot. Bonds7

About ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 92756718) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID92756718
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1sc(C(C)C)cc1C(=O)OCC
InChIInChI=1S/C16H25NO3S/c1-6-8-11(5)14(18)17-15-12(16(19)20-7-2)9-13(21-15)10(3)4/h9-11H,6-8H2,1-5H3,(H,17,18)/t11-/m0/s1
InChIKeyYINZFQNKEBSBCU-NSHDSACASA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760651
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
ethyl 5-ethyl-2-(2-methylbutanoylamino)thiophene-3-carboxylate
CID 43409835
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
CID 5002103
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772591
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 9050241
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 25494351
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11902634
ethyl 2-(2-methylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095194
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 92756718) is ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCC[C@H](C)C(=O)Nc1sc(C(C)C)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is YINZFQNKEBSBCU-NSHDSACASA-N. The full InChI is InChI=1S/C16H25NO3S/c1-6-8-11(5)14(18)17-15-12(16(19)20-7-2)9-13(21-15)10(3)4/h9-11H,6-8H2,1-5H3,(H,17,18)/t11-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 92756718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).