2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide

C14H9Cl2FN4OS — CID 90655159

IUPAC2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide
SMILESO=C(CCl)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C14H9Cl2FN4OS/c15-5-11(22)21-12-4-8-13(18-6-19-14(8)23-12)20-7-1-2-10(17)9(16)3-7/h1-4,6H,5H2,(H,21,22)(H,18,19,20)
InChIKeyJJDBWQCXAZVDEE-UHFFFAOYSA-N
MW371.22 g/mol
LogP4.40
Rot. Bonds4

About 2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide

2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide (PubChem CID 90655159) has the molecular formula C14H9Cl2FN4OS and a molecular weight of 371.22 g/mol. Its IUPAC name is 2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide
PubChem CID90655159
Molecular FormulaC14H9Cl2FN4OS
Molecular Weight371.22 g/mol
Exact Mass369.99
IUPAC Name2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide
SMILESO=C(CCl)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C14H9Cl2FN4OS/c15-5-11(22)21-12-4-8-13(18-6-19-14(8)23-12)20-7-1-2-10(17)9(16)3-7/h1-4,6H,5H2,(H,21,22)(H,18,19,20)
InChIKeyJJDBWQCXAZVDEE-UHFFFAOYSA-N
XLogP4.40
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide 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-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide?
The IUPAC name of 2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide (CID 90655159) is 2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for 2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide is O=C(CCl)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of 2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide?
The InChIKey is JJDBWQCXAZVDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN4OS/c15-5-11(22)21-12-4-8-13(18-6-19-14(8)23-12)20-7-1-2-10(17)9(16)3-7/h1-4,6H,5H2,(H,21,22)(H,18,19,20).
What are the key properties of 2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide?
2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide has a molecular weight of 371.22 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 90655159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).