4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C23H27ClN4O2S — CID 123745939

About 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 123745939) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 123745939
• Molecular Formula: C23H27ClN4O2S
• Molecular Weight: 459.02 g/mol
• Exact Mass: 458.15
• IUPAC Name: 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: Cc1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)C)C4)c(OCCCl)cc1C
• InChI: InChI=1S/C23H27ClN4O2S/c1-13-9-17(18(10-14(13)2)30-8-7-24)27-21-20-16-6-5-15(23(29)28(3)4)11-19(16)31-22(20)26-12-25-21/h9-10,12,15H,5-8,11H2,1-4H3,(H,25,26,27)
• InChIKey: ZNTLAORVXPSCNW-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.02
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 123745939) is 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is Cc1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N(C)C)C4)c(OCCCl)cc1C.

What is the InChIKey of 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is ZNTLAORVXPSCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-13-9-17(18(10-14(13)2)30-8-7-24)27-21-20-16-6-5-15(23(29)28(3)4)11-19(16)31-22(20)26-12-25-21/h9-10,12,15H,5-8,11H2,1-4H3,(H,25,26,27).

What are the key properties of 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 459.02 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123745939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).