(1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C24H26ClN3O3S — CID 41048727

About (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

(1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 41048727) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

• Compound Name: (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• PubChem CID: 41048727
• Molecular Formula: C24H26ClN3O3S
• Molecular Weight: 472.01 g/mol
• Exact Mass: 471.14
• IUPAC Name: (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
• SMILES: COc1cc([C@@H]2c3cccn3CCN2C(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC
• InChI: InChI=1S/C24H26ClN3O3S/c1-15-17(25)7-5-8-18(15)26-24(32)28-12-11-27-10-6-9-19(27)22(28)16-13-20(29-2)23(31-4)21(14-16)30-3/h5-10,13-14,22H,11-12H2,1-4H3,(H,26,32)/t22-/m1/s1
• InChIKey: QZBNGJXHEWALCL-JOCHJYFZSA-N
• XLogP: 5.28
• TPSA: 47.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.01
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The IUPAC name of (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 41048727) is (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

What is the SMILES notation for (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The canonical SMILES for (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1cc([C@@H]2c3cccn3CCN2C(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC.

What is the InChIKey of (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

The InChIKey is QZBNGJXHEWALCL-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-15-17(25)7-5-8-18(15)26-24(32)28-12-11-27-10-6-9-19(27)22(28)16-13-20(29-2)23(31-4)21(14-16)30-3/h5-10,13-14,22H,11-12H2,1-4H3,(H,26,32)/t22-/m1/s1.

What are the key properties of (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?

(1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 472.01 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 41048727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).