ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate

C25H29NO3S — CID 4564812

IUPACethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29NO3S/c1-3-29-23(27)21-20(19-6-4-15(2)5-7-19)14-30-22(21)26-24(28)25-11-16-8-17(12-25)10-18(9-16)13-25/h4-7,14,16-18H,3,8-13H2,1-2H3,(H,26,28)
InChIKeyZZNJJKVIGFHIEH-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.06
Rot. Bonds5

About ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 4564812) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID4564812
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Nameethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29NO3S/c1-3-29-23(27)21-20(19-6-4-15(2)5-7-19)14-30-22(21)26-24(28)25-11-16-8-17(12-25)10-18(9-16)13-25/h4-7,14,16-18H,3,8-13H2,1-2H3,(H,26,28)
InChIKeyZZNJJKVIGFHIEH-UHFFFAOYSA-N
XLogP6.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22194358
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1013046
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1013009
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate
CID 5055856
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 110826907
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate (CID 4564812) is ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is ZZNJJKVIGFHIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-3-29-23(27)21-20(19-6-4-15(2)5-7-19)14-30-22(21)26-24(28)25-11-16-8-17(12-25)10-18(9-16)13-25/h4-7,14,16-18H,3,8-13H2,1-2H3,(H,26,28).
What are the key properties of ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 423.58 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 4564812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).