2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide

C17H16ClN3O3S — CID 2081514

IUPAC2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H16ClN3O3S/c1-23-7-6-19-14(22)8-24-16-15-13(9-25-17(15)21-10-20-16)11-2-4-12(18)5-3-11/h2-5,9-10H,6-8H2,1H3,(H,19,22)
InChIKeyVVMKVMOPUHFBDM-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.15
Rot. Bonds7

About 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide

2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide (PubChem CID 2081514) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide
PubChem CID2081514
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C17H16ClN3O3S/c1-23-7-6-19-14(22)8-24-16-15-13(9-25-17(15)21-10-20-16)11-2-4-12(18)5-3-11/h2-5,9-10H,6-8H2,1H3,(H,19,22)
InChIKeyVVMKVMOPUHFBDM-UHFFFAOYSA-N
XLogP3.15
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide (CID 2081514) is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide is COCCNC(=O)COc1ncnc2scc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide?
The InChIKey is VVMKVMOPUHFBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-23-7-6-19-14(22)8-24-16-15-13(9-25-17(15)21-10-20-16)11-2-4-12(18)5-3-11/h2-5,9-10H,6-8H2,1H3,(H,19,22).
What are the key properties of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide?
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide has a molecular weight of 377.85 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2081514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).