tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol

C32H40Cl4N4O10S2 — CID 163562174

About tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol

tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol (PubChem CID 163562174) has the molecular formula C32H40Cl4N4O10S2 and a molecular weight of 846.64 g/mol. Its IUPAC name is tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
• PubChem CID: 163562174
• Molecular Formula: C32H40Cl4N4O10S2
• Molecular Weight: 846.64 g/mol
• Exact Mass: 844.09
• IUPAC Name: tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)c1nc(Cl)nc2cc(Cl)sc12.O=C(O)c1nc(Cl)nc2cc(Cl)sc12
• InChI: InChI=1S/C11H10Cl2N2O2S.C10H18O5.C7H2Cl2N2O2S.C4H10O/c1-11(2,3)17-9(16)7-8-5(4-6(12)18-8)14-10(13)15-7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-3-1-2-5(14-3)4(6(12)13)11-7(9)10-2;1-4(2,3)5/h4H,1-3H3;1-6H3;1H,(H,12,13);5H,1-3H3
• InChIKey: FSDLTWBSCNEQNY-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 197.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.64
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol?

The IUPAC name of tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol (CID 163562174) is tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol.

What is the SMILES notation for tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol?

The canonical SMILES for tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol is CC(C)(C)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)c1nc(Cl)nc2cc(Cl)sc12.O=C(O)c1nc(Cl)nc2cc(Cl)sc12.

What is the InChIKey of tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol?

The InChIKey is FSDLTWBSCNEQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O2S.C10H18O5.C7H2Cl2N2O2S.C4H10O/c1-11(2,3)17-9(16)7-8-5(4-6(12)18-8)14-10(13)15-7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-3-1-2-5(14-3)4(6(12)13)11-7(9)10-2;1-4(2,3)5/h4H,1-3H3;1-6H3;1H,(H,12,13);5H,1-3H3.

What are the key properties of tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol?

tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol has a molecular weight of 846.64 g/mol, XLogP of 10.30, 2 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol is sourced from PubChem (CID 163562174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).