[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate

C21H19NO6S — CID 7814107

IUPAC[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1ccco1
InChIInChI=1S/C21H19NO6S/c1-3-26-20(24)15-12-17(14-8-5-4-6-9-14)29-19(15)22-18(23)13(2)28-21(25)16-10-7-11-27-16/h4-13H,3H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyOODRCSANFNXQLI-ZDUSSCGKSA-N
MW413.45 g/mol
LogP4.37
Rot. Bonds7

About [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate

[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate (PubChem CID 7814107) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
PubChem CID7814107
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1ccco1
InChIInChI=1S/C21H19NO6S/c1-3-26-20(24)15-12-17(14-8-5-4-6-9-14)29-19(15)22-18(23)13(2)28-21(25)16-10-7-11-27-16/h4-13H,3H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyOODRCSANFNXQLI-ZDUSSCGKSA-N
XLogP4.37
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 55369073
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 4043808
[(2R)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2122693
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5161161
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2092443
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119
ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
CID 2446084
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 41176249
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8919074
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 3980465

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate?
The IUPAC name of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate (CID 7814107) is [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate?
The canonical SMILES for [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1ccco1.
What is the InChIKey of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate?
The InChIKey is OODRCSANFNXQLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-3-26-20(24)15-12-17(14-8-5-4-6-9-14)29-19(15)22-18(23)13(2)28-21(25)16-10-7-11-27-16/h4-13H,3H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate?
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 7814107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).