ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate

C27H25NO3S — CID 4078761

IUPACethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(C)c(C)c2)csc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H25NO3S/c1-5-31-27(30)24-23(22-12-16(2)18(4)17(3)13-22)15-32-26(24)28-25(29)21-11-10-19-8-6-7-9-20(19)14-21/h6-15H,5H2,1-4H3,(H,28,29)
InChIKeySSJHDJSCOCECOH-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.92
Rot. Bonds5

About ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate

ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate (PubChem CID 4078761) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate
PubChem CID4078761
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Nameethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(C)c(C)c2)csc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H25NO3S/c1-5-31-27(30)24-23(22-12-16(2)18(4)17(3)13-22)15-32-26(24)28-25(29)21-11-10-19-8-6-7-9-20(19)14-21/h6-15H,5H2,1-4H3,(H,28,29)
InChIKeySSJHDJSCOCECOH-UHFFFAOYSA-N
XLogP6.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.92
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-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2324010
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
CID 18863094
ethyl 2-[[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 43859547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate (CID 4078761) is ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2cc(C)c(C)c(C)c2)csc1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate?
The InChIKey is SSJHDJSCOCECOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-5-31-27(30)24-23(22-12-16(2)18(4)17(3)13-22)15-32-26(24)28-25(29)21-11-10-19-8-6-7-9-20(19)14-21/h6-15H,5H2,1-4H3,(H,28,29).
What are the key properties of ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate?
ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 4078761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).