(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C19H20N2O3S2 — CID 42986522

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 42986522) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 42986522
• Molecular Formula: C19H20N2O3S2
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.09
• IUPAC Name: (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CCC1CCc2sc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2C1
• InChI: InChI=1S/C19H20N2O3S2/c1-3-12-4-5-15-13(6-12)7-16(26-15)18(23)24-9-14-8-17(22)21-11(2)10-25-19(21)20-14/h7-8,10,12H,3-6,9H2,1-2H3
• InChIKey: FDNUFNZODLUXMQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 60.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 42986522) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCC1CCc2sc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2C1.

What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is FDNUFNZODLUXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-3-12-4-5-15-13(6-12)7-16(26-15)18(23)24-9-14-8-17(22)21-11(2)10-25-19(21)20-14/h7-8,10,12H,3-6,9H2,1-2H3.

What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 42986522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).