ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate

C27H31NO5S — CID 3980465

IUPACethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31NO5S/c1-3-32-25(30)21-12-22(20-7-5-4-6-8-20)34-24(21)28-23(29)16(2)33-26(31)27-13-17-9-18(14-27)11-19(10-17)15-27/h4-8,12,16-19H,3,9-11,13-15H2,1-2H3,(H,28,29)
InChIKeyVXIZYYAXKNFZLF-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.68
Rot. Bonds7

About ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 3980465) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID3980465
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Nameethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31NO5S/c1-3-32-25(30)21-12-22(20-7-5-4-6-8-20)34-24(21)28-23(29)16(2)33-26(31)27-13-17-9-18(14-27)11-19(10-17)15-27/h4-8,12,16-19H,3,9-11,13-15H2,1-2H3,(H,28,29)
InChIKeyVXIZYYAXKNFZLF-UHFFFAOYSA-N
XLogP5.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
[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
[(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 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
CID 2446084
[(2R)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2122693
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 4043808
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate (CID 3980465) is ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is VXIZYYAXKNFZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-3-32-25(30)21-12-22(20-7-5-4-6-8-20)34-24(21)28-23(29)16(2)33-26(31)27-13-17-9-18(14-27)11-19(10-17)15-27/h4-8,12,16-19H,3,9-11,13-15H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 481.61 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3980465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).