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

C23H24ClNO2S — CID 73057678

IUPAC[2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(-c2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC(C)(C)C)cc1
InChIInChI=1S/C23H24ClNO2S/c1-23(2,3)13-18-19(20(26)14-5-9-16(24)10-6-14)22(25)28-21(18)15-7-11-17(27-4)12-8-15/h5-12H,13,25H2,1-4H3
InChIKeyIAANQOOHGOOIIZ-UHFFFAOYSA-N
MW413.97 g/mol
LogP6.48
Rot. Bonds5

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

[2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 73057678) has the molecular formula C23H24ClNO2S and a molecular weight of 413.97 g/mol. Its IUPAC name is [2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID73057678
Molecular FormulaC23H24ClNO2S
Molecular Weight413.97 g/mol
Exact Mass413.12
IUPAC Name[2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(-c2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC(C)(C)C)cc1
InChIInChI=1S/C23H24ClNO2S/c1-23(2,3)13-18-19(20(26)14-5-9-16(24)10-6-14)22(25)28-21(18)15-7-11-17(27-4)12-8-15/h5-12H,13,25H2,1-4H3
InChIKeyIAANQOOHGOOIIZ-UHFFFAOYSA-N
XLogP6.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone (CID 73057678) is [2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone is COc1ccc(-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-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is IAANQOOHGOOIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO2S/c1-23(2,3)13-18-19(20(26)14-5-9-16(24)10-6-14)22(25)28-21(18)15-7-11-17(27-4)12-8-15/h5-12H,13,25H2,1-4H3.
What are the key properties of [2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 413.97 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2,2-dimethylpropyl)-5-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 73057678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).