propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate

C25H26BrNO4S — CID 4206922

IUPACpropan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
SMILESCC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC(C)C)cc1
InChIInChI=1S/C25H26BrNO4S/c1-15(2)13-30-20-11-7-18(8-12-20)23(28)27-24-22(25(29)31-16(3)4)21(14-32-24)17-5-9-19(26)10-6-17/h5-12,14-16H,13H2,1-4H3,(H,27,28)
InChIKeyYYCPWWCEGDZZTC-UHFFFAOYSA-N
MW516.46 g/mol
LogP7.03
Rot. Bonds8

About propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate

propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate (PubChem CID 4206922) has the molecular formula C25H26BrNO4S and a molecular weight of 516.46 g/mol. Its IUPAC name is propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
PubChem CID4206922
Molecular FormulaC25H26BrNO4S
Molecular Weight516.46 g/mol
Exact Mass515.08
IUPAC Namepropan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
SMILESCC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC(C)C)cc1
InChIInChI=1S/C25H26BrNO4S/c1-15(2)13-30-20-11-7-18(8-12-20)23(28)27-24-22(25(29)31-16(3)4)21(14-32-24)17-5-9-19(26)10-6-17/h5-12,14-16H,13H2,1-4H3,(H,27,28)
InChIKeyYYCPWWCEGDZZTC-UHFFFAOYSA-N
XLogP7.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate (CID 4206922) is propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate is CC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate?
The InChIKey is YYCPWWCEGDZZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO4S/c1-15(2)13-30-20-11-7-18(8-12-20)23(28)27-24-22(25(29)31-16(3)4)21(14-32-24)17-5-9-19(26)10-6-17/h5-12,14-16H,13H2,1-4H3,(H,27,28).
What are the key properties of propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate?
propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate has a molecular weight of 516.46 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-bromophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4206922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).