methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H21N3O5S2 — CID 42829161

About methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829161) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829161
• Molecular Formula: C23H21N3O5S2
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.09
• IUPAC Name: methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc4c(c3)OCO4)N2C1c1ccsc1
• InChI: InChI=1S/C23H21N3O5S2/c1-13-20(22(28)29-2)21(15-5-6-32-10-15)26-16(11-33-23(26)25-13)8-19(27)24-9-14-3-4-17-18(7-14)31-12-30-17/h3-7,10-11,21H,8-9,12H2,1-2H3,(H,24,27)
• InChIKey: HZCURQQASNXGMW-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829161) is methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc4c(c3)OCO4)N2C1c1ccsc1.

What is the InChIKey of methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HZCURQQASNXGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-13-20(22(28)29-2)21(15-5-6-32-10-15)26-16(11-33-23(26)25-13)8-19(27)24-9-14-3-4-17-18(7-14)31-12-30-17/h3-7,10-11,21H,8-9,12H2,1-2H3,(H,24,27).

What are the key properties of methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).