N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

C29H30N4O4S — CID 3262369

About N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 3262369) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 3262369
• Molecular Formula: C29H30N4O4S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: COc1cc(C=NNC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)ccc1OCCc1ccccc1
• InChI: InChI=1S/C29H30N4O4S/c1-19-8-10-22-25(14-19)38-28-27(22)29(35)33(18-30-28)17-26(34)32-31-16-21-9-11-23(24(15-21)36-2)37-13-12-20-6-4-3-5-7-20/h3-7,9,11,15-16,18-19H,8,10,12-14,17H2,1-2H3,(H,32,34)
• InChIKey: MIHRLZRLKKWAFI-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?

The IUPAC name of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 3262369) is N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

What is the SMILES notation for N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?

The canonical SMILES for N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is COc1cc(C=NNC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)ccc1OCCc1ccccc1.

What is the InChIKey of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?

The InChIKey is MIHRLZRLKKWAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-19-8-10-22-25(14-19)38-28-27(22)29(35)33(18-30-28)17-26(34)32-31-16-21-9-11-23(24(15-21)36-2)37-13-12-20-6-4-3-5-7-20/h3-7,9,11,15-16,18-19H,8,10,12-14,17H2,1-2H3,(H,32,34).

What are the key properties of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?

N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 530.65 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 3262369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).