(4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C25H23N3O2S — CID 92747960

About (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747960) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 92747960
• Molecular Formula: C25H23N3O2S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.15
• IUPAC Name: (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• SMILES: COc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2cccs2)c1
• InChI: InChI=1S/C25H23N3O2S/c1-30-20-9-4-7-18(15-20)16-26-25(29)28-17-19-8-2-3-10-21(19)27-13-5-11-22(27)24(28)23-12-6-14-31-23/h2-15,24H,16-17H2,1H3,(H,26,29)/t24-/m1/s1
• InChIKey: IEJTZRRRCLJXGC-XMMPIXPASA-N
• XLogP: 5.36
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747960) is (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

What is the SMILES notation for (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The canonical SMILES for (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2cccs2)c1.

What is the InChIKey of (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The InChIKey is IEJTZRRRCLJXGC-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-30-20-9-4-7-18(15-20)16-26-25(29)28-17-19-8-2-3-10-21(19)27-13-5-11-22(27)24(28)23-12-6-14-31-23/h2-15,24H,16-17H2,1H3,(H,26,29)/t24-/m1/s1.

What are the key properties of (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

(4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).