3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H21BrN4OS — CID 126081063

About 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 126081063) has the molecular formula C23H21BrN4OS and a molecular weight of 481.42 g/mol. Its IUPAC name is 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 126081063
• Molecular Formula: C23H21BrN4OS
• Molecular Weight: 481.42 g/mol
• Exact Mass: 480.06
• IUPAC Name: 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1cccc(Br)c1
• InChI: InChI=1S/C23H21BrN4OS/c1-14-10-16(15(2)28(14)18-7-5-6-17(24)11-18)12-26-27-13-25-22-21(23(27)29)19-8-3-4-9-20(19)30-22/h5-7,10-13H,3-4,8-9H2,1-2H3/b26-12+
• InChIKey: WWNORLYRUNCVLJ-RPPGKUMJSA-N
• XLogP: 5.39
• TPSA: 52.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 126081063) is 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1cccc(Br)c1.

What is the InChIKey of 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is WWNORLYRUNCVLJ-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H21BrN4OS/c1-14-10-16(15(2)28(14)18-7-5-6-17(24)11-18)12-26-27-13-25-22-21(23(27)29)19-8-3-4-9-20(19)30-22/h5-7,10-13H,3-4,8-9H2,1-2H3/b26-12+.

What are the key properties of 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 481.42 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126081063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).