methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate

C21H21N3O4S3 — CID 86760683

About methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate

methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 86760683) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 86760683
• Molecular Formula: C21H21N3O4S3
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.07
• IUPAC Name: methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate
• SMILES: COC(=O)c1c(Cn2c(=S)sc3ccccc32)sc2c1c(=O)n(C)c(=O)n2CC(C)C
• InChI: InChI=1S/C21H21N3O4S3/c1-11(2)9-24-18-16(17(25)22(3)20(24)27)15(19(26)28-4)14(30-18)10-23-12-7-5-6-8-13(12)31-21(23)29/h5-8,11H,9-10H2,1-4H3
• InChIKey: JFIHRJQSMSDCOL-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 75.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 86760683) is methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1c(Cn2c(=S)sc3ccccc32)sc2c1c(=O)n(C)c(=O)n2CC(C)C.

What is the InChIKey of methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is JFIHRJQSMSDCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c1-11(2)9-24-18-16(17(25)22(3)20(24)27)15(19(26)28-4)14(30-18)10-23-12-7-5-6-8-13(12)31-21(23)29/h5-8,11H,9-10H2,1-4H3.

What are the key properties of methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate?

methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 475.62 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 86760683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).