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

C34H32N4O4S2 — CID 5023783

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

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5023783) has the molecular formula C34H32N4O4S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 5023783
• Molecular Formula: C34H32N4O4S2
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.19
• IUPAC Name: N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1cc(C=NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H32N4O4S2/c1-22-12-15-25(16-13-22)38-33(40)31-26-10-6-7-11-29(26)44-32(31)36-34(38)43-21-30(39)37-35-19-24-14-17-27(28(18-24)41-2)42-20-23-8-4-3-5-9-23/h3-5,8-9,12-19H,6-7,10-11,20-21H2,1-2H3,(H,37,39)
• InChIKey: PCJCKWHDNYWJGJ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5023783) is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1cc(C=NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)ccc1OCc1ccccc1.

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

The InChIKey is PCJCKWHDNYWJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4S2/c1-22-12-15-25(16-13-22)38-33(40)31-26-10-6-7-11-29(26)44-32(31)36-34(38)43-21-30(39)37-35-19-24-14-17-27(28(18-24)41-2)42-20-23-8-4-3-5-9-23/h3-5,8-9,12-19H,6-7,10-11,20-21H2,1-2H3,(H,37,39).

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

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 624.79 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5023783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).