ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H30BrNO3S — CID 98121156

IUPACethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C23H30BrNO3S/c1-2-28-21(27)19-16-5-3-4-6-17(16)29-20(19)25-18(26)12-22-8-14-7-15(9-22)11-23(24,10-14)13-22/h14-15H,2-13H2,1H3,(H,25,26)/t14-,15-,22?,23?/m1/s1
InChIKeyANZSUUBQMCNMDL-KKQCZIFWSA-N
MW480.47 g/mol
LogP5.87
Rot. Bonds5

About ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98121156) has the molecular formula C23H30BrNO3S and a molecular weight of 480.47 g/mol. Its IUPAC name is ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID98121156
Molecular FormulaC23H30BrNO3S
Molecular Weight480.47 g/mol
Exact Mass479.11
IUPAC Nameethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C23H30BrNO3S/c1-2-28-21(27)19-16-5-3-4-6-17(16)29-20(19)25-18(26)12-22-8-14-7-15(9-22)11-23(24,10-14)13-22/h14-15H,2-13H2,1H3,(H,25,26)/t14-,15-,22?,23?/m1/s1
InChIKeyANZSUUBQMCNMDL-KKQCZIFWSA-N
XLogP5.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(3-bromo-1-adamantyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4831139
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23823930
ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7309826
ethyl (6R)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7309825
ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4213529
ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 68905944
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 68906371
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98121156) is ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ANZSUUBQMCNMDL-KKQCZIFWSA-N. The full InChI is InChI=1S/C23H30BrNO3S/c1-2-28-21(27)19-16-5-3-4-6-17(16)29-20(19)25-18(26)12-22-8-14-7-15(9-22)11-23(24,10-14)13-22/h14-15H,2-13H2,1H3,(H,25,26)/t14-,15-,22?,23?/m1/s1.
What are the key properties of ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 480.47 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98121156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).