ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate

C21H22N2O4S — CID 8919074

IUPACethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN[C@@H](C)c1ccco1
InChIInChI=1S/C21H22N2O4S/c1-3-26-21(25)16-12-18(15-8-5-4-6-9-15)28-20(16)23-19(24)13-22-14(2)17-10-7-11-27-17/h4-12,14,22H,3,13H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyFNTAIIQGBIGWGB-AWEZNQCLSA-N
MW398.48 g/mol
LogP4.47
Rot. Bonds8

About ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 8919074) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID8919074
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN[C@@H](C)c1ccco1
InChIInChI=1S/C21H22N2O4S/c1-3-26-21(25)16-12-18(15-8-5-4-6-9-15)28-20(16)23-19(24)13-22-14(2)17-10-7-11-27-17/h4-12,14,22H,3,13H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyFNTAIIQGBIGWGB-AWEZNQCLSA-N
XLogP4.47
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
diethyl 5-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 8919026
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 5-phenyl-2-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 35569915
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 8919074) is ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN[C@@H](C)c1ccco1.
What is the InChIKey of ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is FNTAIIQGBIGWGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-26-21(25)16-12-18(15-8-5-4-6-9-15)28-20(16)23-19(24)13-22-14(2)17-10-7-11-27-17/h4-12,14,22H,3,13H2,1-2H3,(H,23,24)/t14-/m0/s1.
What are the key properties of ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 8919074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).