ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1238933) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	1238933
Molecular Formula	C25H27N3O3S2
Molecular Weight	481.64 g/mol
Exact Mass	481.15
IUPAC Name	ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1cccs1
InChI	InChI=1S/C25H27N3O3S2/c1-5-27(6-2)18-12-10-17(11-13-18)15-20-23(29)28-22(19-9-8-14-32-19)21(24(30)31-7-3)16(4)26-25(28)33-20/h8-15,22H,5-7H2,1-4H3/t22-/m0/s1
InChIKey	QRIUOHPKSMZLNA-QFIPXVFZSA-N
XLogP	3.71
TPSA	63.90 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1238933) is ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1cccs1.

What is the InChIKey of ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QRIUOHPKSMZLNA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-5-27(6-2)18-12-10-17(11-13-18)15-20-23(29)28-22(19-9-8-14-32-19)21(24(30)31-7-3)16(4)26-25(28)33-20/h8-15,22H,5-7H2,1-4H3/t22-/m0/s1.

What are the key properties of ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 481.64 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1238933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).