2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate

C19H14Cl4N4O3S2 — CID 163785317

About 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate

2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 163785317) has the molecular formula C19H14Cl4N4O3S2 and a molecular weight of 552.29 g/mol. Its IUPAC name is 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
• PubChem CID: 163785317
• Molecular Formula: C19H14Cl4N4O3S2
• Molecular Weight: 552.29 g/mol
• Exact Mass: 549.93
• IUPAC Name: 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
• SMILES: C=C(OCC)c1nc(Cl)nc2cc(Cl)sc12.CCOC(=O)c1nc(Cl)nc2cc(Cl)sc12
• InChI: InChI=1S/C10H8Cl2N2OS.C9H6Cl2N2O2S/c1-3-15-5(2)8-9-6(4-7(11)16-9)13-10(12)14-8;1-2-15-8(14)6-7-4(3-5(10)16-7)12-9(11)13-6/h4H,2-3H2,1H3;3H,2H2,1H3
• InChIKey: MSAQCIDIUGMNII-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 87.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.29
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate?

The IUPAC name of 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate (CID 163785317) is 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate.

What is the SMILES notation for 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate?

The canonical SMILES for 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate is C=C(OCC)c1nc(Cl)nc2cc(Cl)sc12.CCOC(=O)c1nc(Cl)nc2cc(Cl)sc12.

What is the InChIKey of 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate?

The InChIKey is MSAQCIDIUGMNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2OS.C9H6Cl2N2O2S/c1-3-15-5(2)8-9-6(4-7(11)16-9)13-10(12)14-8;1-2-15-8(14)6-7-4(3-5(10)16-7)12-9(11)13-6/h4H,2-3H2,1H3;3H,2H2,1H3.

What are the key properties of 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate?

2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 552.29 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 163785317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).