ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate

C25H27NO3S — CID 2071972

IUPACethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H27NO3S/c1-6-29-25(28)22-21(20-12-7-16(4)13-17(20)5)14-30-24(22)26-23(27)19-10-8-18(9-11-19)15(2)3/h7-15H,6H2,1-5H3,(H,26,27)
InChIKeyDQDJVSFXMDPCRZ-UHFFFAOYSA-N
MW421.56 g/mol
LogP6.58
Rot. Bonds6

About ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate

ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2071972) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID2071972
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Nameethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H27NO3S/c1-6-29-25(28)22-21(20-12-7-16(4)13-17(20)5)14-30-24(22)26-23(27)19-10-8-18(9-11-19)15(2)3/h7-15H,6H2,1-5H3,(H,26,27)
InChIKeyDQDJVSFXMDPCRZ-UHFFFAOYSA-N
XLogP6.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.58
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 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19218525
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 110502509
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 997609
ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19226696
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate (CID 2071972) is ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is DQDJVSFXMDPCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-6-29-25(28)22-21(20-12-7-16(4)13-17(20)5)14-30-24(22)26-23(27)19-10-8-18(9-11-19)15(2)3/h7-15H,6H2,1-5H3,(H,26,27).
What are the key properties of ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate?
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2071972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).