[4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate

C28H26N4O4S2 — CID 3791353

About [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate

[4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate (PubChem CID 3791353) has the molecular formula C28H26N4O4S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate
• PubChem CID: 3791353
• Molecular Formula: C28H26N4O4S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.14
• IUPAC Name: [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(C)=NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1
• InChI: InChI=1S/C28H26N4O4S2/c1-17(19-12-14-21(15-13-19)36-18(2)33)30-31-24(34)16-37-28-29-26-25(22-10-6-7-11-23(22)38-26)27(35)32(28)20-8-4-3-5-9-20/h3-5,8-9,12-15H,6-7,10-11,16H2,1-2H3,(H,31,34)
• InChIKey: RIRCLGGPSLUDAQ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 102.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.88
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate?

The IUPAC name of [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate (CID 3791353) is [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate.

What is the SMILES notation for [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate?

The canonical SMILES for [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate is CC(=O)Oc1ccc(C(C)=NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1.

What is the InChIKey of [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate?

The InChIKey is RIRCLGGPSLUDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S2/c1-17(19-12-14-21(15-13-19)36-18(2)33)30-31-24(34)16-37-28-29-26-25(22-10-6-7-11-23(22)38-26)27(35)32(28)20-8-4-3-5-9-20/h3-5,8-9,12-15H,6-7,10-11,16H2,1-2H3,(H,31,34).

What are the key properties of [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate?

[4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate has a molecular weight of 546.67 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate is sourced from PubChem (CID 3791353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).