4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid

C23H27N5O3S — CID 152954381

About 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid

4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid (PubChem CID 152954381) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid
• PubChem CID: 152954381
• Molecular Formula: C23H27N5O3S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.18
• IUPAC Name: 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid
• SMILES: [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(CCCC(=O)O)C4)c(OCC)cc1N
• InChI: InChI=1S/C23H27N5O3S/c1-2-31-18-10-16(25)14(11-24)9-17(18)28-22-21-15-7-6-13(4-3-5-20(29)30)8-19(15)32-23(21)27-12-26-22/h9-13,24H,2-8,25H2,1H3,(H,29,30)(H,26,27,28)/b24-11+
• InChIKey: UPIGMTGZVYUOQH-BHGWPJFGSA-N
• XLogP: 4.77
• TPSA: 134.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid?

The IUPAC name of 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid (CID 152954381) is 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid.

What is the SMILES notation for 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid?

The canonical SMILES for 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(CCCC(=O)O)C4)c(OCC)cc1N.

What is the InChIKey of 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid?

The InChIKey is UPIGMTGZVYUOQH-BHGWPJFGSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-2-31-18-10-16(25)14(11-24)9-17(18)28-22-21-15-7-6-13(4-3-5-20(29)30)8-19(15)32-23(21)27-12-26-22/h9-13,24H,2-8,25H2,1H3,(H,29,30)(H,26,27,28)/b24-11+.

What are the key properties of 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid?

4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid has a molecular weight of 453.57 g/mol, XLogP of 4.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-amino-2-ethoxy-5-methanimidoylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]butanoic acid is sourced from PubChem (CID 152954381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).