2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide

C17H13ClN4OS — CID 133278091

IUPAC2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNc1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C17H13ClN4OS/c1-2-7-19-15(23)9-20-17-16-13(21-10-22-17)8-14(24-16)11-3-5-12(18)6-4-11/h1,3-6,8,10H,7,9H2,(H,19,23)(H,20,21,22)
InChIKeyVQALMXPDLGBWDD-UHFFFAOYSA-N
MW356.84 g/mol
LogP3.17
Rot. Bonds5

About 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide

2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide (PubChem CID 133278091) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
PubChem CID133278091
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNc1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C17H13ClN4OS/c1-2-7-19-15(23)9-20-17-16-13(21-10-22-17)8-14(24-16)11-3-5-12(18)6-4-11/h1,3-6,8,10H,7,9H2,(H,19,23)(H,20,21,22)
InChIKeyVQALMXPDLGBWDD-UHFFFAOYSA-N
XLogP3.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide (CID 133278091) is 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide is C#CCNC(=O)CNc1ncnc2cc(-c3ccc(Cl)cc3)sc12.
What is the InChIKey of 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide?
The InChIKey is VQALMXPDLGBWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-2-7-19-15(23)9-20-17-16-13(21-10-22-17)8-14(24-16)11-3-5-12(18)6-4-11/h1,3-6,8,10H,7,9H2,(H,19,23)(H,20,21,22).
What are the key properties of 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide?
2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide has a molecular weight of 356.84 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 133278091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).