2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide

C25H33N7O2S — CID 123692605

About 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide

2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide (PubChem CID 123692605) has the molecular formula C25H33N7O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide
• PubChem CID: 123692605
• Molecular Formula: C25H33N7O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.24
• IUPAC Name: 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide
• SMILES: [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(NCC(=O)N(C)CC)C4)c(OC(C)C)cc1N
• InChI: InChI=1S/C25H33N7O2S/c1-5-32(4)22(33)12-28-16-6-7-17-21(9-16)35-25-23(17)24(29-13-30-25)31-19-8-15(11-26)18(27)10-20(19)34-14(2)3/h8,10-11,13-14,16,26,28H,5-7,9,12,27H2,1-4H3,(H,29,30,31)/b26-11+
• InChIKey: HRLUBIWVUUGZHB-KBKYJPHKSA-N
• XLogP: 3.73
• TPSA: 129.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide?

The IUPAC name of 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide (CID 123692605) is 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide.

What is the SMILES notation for 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide?

The canonical SMILES for 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(NCC(=O)N(C)CC)C4)c(OC(C)C)cc1N.

What is the InChIKey of 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide?

The InChIKey is HRLUBIWVUUGZHB-KBKYJPHKSA-N. The full InChI is InChI=1S/C25H33N7O2S/c1-5-32(4)22(33)12-28-16-6-7-17-21(9-16)35-25-23(17)24(29-13-30-25)31-19-8-15(11-26)18(27)10-20(19)34-14(2)3/h8,10-11,13-14,16,26,28H,5-7,9,12,27H2,1-4H3,(H,29,30,31)/b26-11+.

What are the key properties of 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide?

2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide has a molecular weight of 495.65 g/mol, XLogP of 3.73, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 123692605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).