[2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C25H28ClNO3S — CID 73054154

IUPAC[2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOCCOc1ccc(-c2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC(C)(C)C)cc1
InChIInChI=1S/C25H28ClNO3S/c1-25(2,3)15-20-21(22(28)16-5-9-18(26)10-6-16)24(27)31-23(20)17-7-11-19(12-8-17)30-14-13-29-4/h5-12H,13-15,27H2,1-4H3
InChIKeyLHGLCLKRNATOQJ-UHFFFAOYSA-N
MW458.02 g/mol
LogP6.50
Rot. Bonds8

About [2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 73054154) has the molecular formula C25H28ClNO3S and a molecular weight of 458.02 g/mol. Its IUPAC name is [2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID73054154
Molecular FormulaC25H28ClNO3S
Molecular Weight458.02 g/mol
Exact Mass457.15
IUPAC Name[2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOCCOc1ccc(-c2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC(C)(C)C)cc1
InChIInChI=1S/C25H28ClNO3S/c1-25(2,3)15-20-21(22(28)16-5-9-18(26)10-6-16)24(27)31-23(20)17-7-11-19(12-8-17)30-14-13-29-4/h5-12H,13-15,27H2,1-4H3
InChIKeyLHGLCLKRNATOQJ-UHFFFAOYSA-N
XLogP6.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.02
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 73054154) is [2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone is COCCOc1ccc(-c2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC(C)(C)C)cc1.
What is the InChIKey of [2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is LHGLCLKRNATOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3S/c1-25(2,3)15-20-21(22(28)16-5-9-18(26)10-6-16)24(27)31-23(20)17-7-11-19(12-8-17)30-14-13-29-4/h5-12H,13-15,27H2,1-4H3.
What are the key properties of [2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 458.02 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2,2-dimethylpropyl)-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 73054154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).