2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide

C29H24ClN3O3S — CID 162395709

IUPAC2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide
SMILESO=C(NCCc1ccccc1)C(c1csc2ccccc12)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C29H24ClN3O3S/c30-16-27(34)33(22-12-10-21(11-13-22)25-17-31-19-36-25)28(24-18-37-26-9-5-4-8-23(24)26)29(35)32-15-14-20-6-2-1-3-7-20/h1-13,17-19,28H,14-16H2,(H,32,35)
InChIKeyZLCPSXKEQBUXRJ-UHFFFAOYSA-N
MW530.05 g/mol
LogP6.23
Rot. Bonds9

About 2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide

2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide (PubChem CID 162395709) has the molecular formula C29H24ClN3O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide
PubChem CID162395709
Molecular FormulaC29H24ClN3O3S
Molecular Weight530.05 g/mol
Exact Mass529.12
IUPAC Name2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide
SMILESO=C(NCCc1ccccc1)C(c1csc2ccccc12)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C29H24ClN3O3S/c30-16-27(34)33(22-12-10-21(11-13-22)25-17-31-19-36-25)28(24-18-37-26-9-5-4-8-23(24)26)29(35)32-15-14-20-6-2-1-3-7-20/h1-13,17-19,28H,14-16H2,(H,32,35)
InChIKeyZLCPSXKEQBUXRJ-UHFFFAOYSA-N
XLogP6.23
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide (CID 162395709) is 2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide is O=C(NCCc1ccccc1)C(c1csc2ccccc12)N(C(=O)CCl)c1ccc(-c2cnco2)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide?
The InChIKey is ZLCPSXKEQBUXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3S/c30-16-27(34)33(22-12-10-21(11-13-22)25-17-31-19-36-25)28(24-18-37-26-9-5-4-8-23(24)26)29(35)32-15-14-20-6-2-1-3-7-20/h1-13,17-19,28H,14-16H2,(H,32,35).
What are the key properties of 2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide?
2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide has a molecular weight of 530.05 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 162395709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).