2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane

C22H30ClN5O2S — CID 144675949

About 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane

2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane (PubChem CID 144675949) has the molecular formula C22H30ClN5O2S and a molecular weight of 464.04 g/mol. Its IUPAC name is 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane.

Molecular Properties

• Compound Name: 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane
• PubChem CID: 144675949
• Molecular Formula: C22H30ClN5O2S
• Molecular Weight: 464.04 g/mol
• Exact Mass: 463.18
• IUPAC Name: 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane
• SMILES: CC.COC.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(OC)C4)c(Cl)cc1N
• InChI: InChI=1S/C18H18ClN5OS.C2H6O.C2H6/c1-25-10-2-3-11-15(5-10)26-18-16(11)17(22-8-23-18)24-14-4-9(7-20)13(21)6-12(14)19;1-3-2;1-2/h4,6-8,10,20H,2-3,5,21H2,1H3,(H,22,23,24);1-2H3;1-2H3/b20-7+
• InChIKey: FOJREQCKISMSFO-JJDNOXQCSA-N
• XLogP: 5.46
• TPSA: 106.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.04
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
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 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane?

The IUPAC name of 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane (CID 144675949) is 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane.

What is the SMILES notation for 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane?

The canonical SMILES for 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane is CC.COC.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCC(OC)C4)c(Cl)cc1N.

What is the InChIKey of 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane?

The InChIKey is FOJREQCKISMSFO-JJDNOXQCSA-N. The full InChI is InChI=1S/C18H18ClN5OS.C2H6O.C2H6/c1-25-10-2-3-11-15(5-10)26-18-16(11)17(22-8-23-18)24-14-4-9(7-20)13(21)6-12(14)19;1-3-2;1-2/h4,6-8,10,20H,2-3,5,21H2,1H3,(H,22,23,24);1-2H3;1-2H3/b20-7+;;.

What are the key properties of 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane?

2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane has a molecular weight of 464.04 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane is sourced from PubChem (CID 144675949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).