methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate

C21H24N6O3S — CID 144847682

About methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate

methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate (PubChem CID 144847682) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate
• PubChem CID: 144847682
• Molecular Formula: C21H24N6O3S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.16
• IUPAC Name: methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate
• SMILES: [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OCCNC(=O)OC)cc1N
• InChI: InChI=1S/C21H24N6O3S/c1-29-21(28)24-6-7-30-16-9-14(23)12(10-22)8-15(16)27-19-18-13-4-2-3-5-17(13)31-20(18)26-11-25-19/h8-11,22H,2-7,23H2,1H3,(H,24,28)(H,25,26,27)/b22-10+
• InChIKey: YZWKUAMGARHYQD-LSHDLFTRSA-N
• XLogP: 3.63
• TPSA: 135.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate (CID 144847682) is methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OCCNC(=O)OC)cc1N.

What is the InChIKey of methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate?

The InChIKey is YZWKUAMGARHYQD-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-29-21(28)24-6-7-30-16-9-14(23)12(10-22)8-15(16)27-19-18-13-4-2-3-5-17(13)31-20(18)26-11-25-19/h8-11,22H,2-7,23H2,1H3,(H,24,28)(H,25,26,27)/b22-10+.

What are the key properties of methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate?

methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate has a molecular weight of 440.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate is sourced from PubChem (CID 144847682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).