ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C23H31NO5S — CID 3642795

IUPACethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO5S/c1-4-28-21(26)17-8-18(13(2)3)30-20(17)24-19(25)12-29-22(27)23-9-14-5-15(10-23)7-16(6-14)11-23/h8,13-16H,4-7,9-12H2,1-3H3,(H,24,25)
InChIKeyMZNWVUXUBHOHQO-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.75
Rot. Bonds7

About ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 3642795) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID3642795
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Nameethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO5S/c1-4-28-21(26)17-8-18(13(2)3)30-20(17)24-19(25)12-29-22(27)23-9-14-5-15(10-23)7-16(6-14)11-23/h8,13-16H,4-7,9-12H2,1-3H3,(H,24,25)
InChIKeyMZNWVUXUBHOHQO-UHFFFAOYSA-N
XLogP4.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7932221
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 25494351
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23823930
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8011407
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2645491
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-(4-carbamoylphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7893415
ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7860663
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-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 4269855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 3642795) is ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is MZNWVUXUBHOHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5S/c1-4-28-21(26)17-8-18(13(2)3)30-20(17)24-19(25)12-29-22(27)23-9-14-5-15(10-23)7-16(6-14)11-23/h8,13-16H,4-7,9-12H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 433.57 g/mol, XLogP of 4.75, 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)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 3642795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).