4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one

C25H26N3O4S+ — CID 2686659

About 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one

4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one (PubChem CID 2686659) has the molecular formula C25H26N3O4S+ and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
• PubChem CID: 2686659
• Molecular Formula: C25H26N3O4S+
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.16
• IUPAC Name: 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
• SMILES: Cc1cc(=O)oc2cc(Oc3nc(C[NH+]4CCOCC4)nc4sc5c(c34)CCCC5)ccc12
• InChI: InChI=1S/C25H25N3O4S/c1-15-12-22(29)32-19-13-16(6-7-17(15)19)31-24-23-18-4-2-3-5-20(18)33-25(23)27-21(26-24)14-28-8-10-30-11-9-28/h6-7,12-13H,2-5,8-11,14H2,1H3/p+1
• InChIKey: XNLOYUWCFNBGGT-UHFFFAOYSA-O
• XLogP: 3.19
• TPSA: 78.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one?

The IUPAC name of 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one (CID 2686659) is 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one.

What is the SMILES notation for 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one?

The canonical SMILES for 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one is Cc1cc(=O)oc2cc(Oc3nc(C[NH+]4CCOCC4)nc4sc5c(c34)CCCC5)ccc12.

What is the InChIKey of 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one?

The InChIKey is XNLOYUWCFNBGGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N3O4S/c1-15-12-22(29)32-19-13-16(6-7-17(15)19)31-24-23-18-4-2-3-5-20(18)33-25(23)27-21(26-24)14-28-8-10-30-11-9-28/h6-7,12-13H,2-5,8-11,14H2,1H3/p+1.

What are the key properties of 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one?

4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one has a molecular weight of 464.57 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one is sourced from PubChem (CID 2686659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).