N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide

C13H18N4O2S — CID 39147164

IUPACN-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H18N4O2S/c1-7-8(2)20-13-11(7)12(19)16-10(17-13)6-14-4-5-15-9(3)18/h14H,4-6H2,1-3H3,(H,15,18)(H,16,17,19)
InChIKeySCFJXWXBSKBXRU-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.83
Rot. Bonds5

About N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide

N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide (PubChem CID 39147164) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
PubChem CID39147164
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H18N4O2S/c1-7-8(2)20-13-11(7)12(19)16-10(17-13)6-14-4-5-15-9(3)18/h14H,4-6H2,1-3H3,(H,15,18)(H,16,17,19)
InChIKeySCFJXWXBSKBXRU-UHFFFAOYSA-N
XLogP0.83
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]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 N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide (CID 39147164) is N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide is CC(=O)NCCNCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide?
The InChIKey is SCFJXWXBSKBXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-7-8(2)20-13-11(7)12(19)16-10(17-13)6-14-4-5-15-9(3)18/h14H,4-6H2,1-3H3,(H,15,18)(H,16,17,19).
What are the key properties of N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide?
N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide has a molecular weight of 294.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide is sourced from PubChem (CID 39147164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).