(6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C31H31N3O5S — CID 45028354

About (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 45028354) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 45028354
• Molecular Formula: C31H31N3O5S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.20
• IUPAC Name: (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc(-c2nc3ccccc3s2)ccc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
• InChI: InChI=1S/C31H31N3O5S/c1-36-26-16-20(30-33-23-9-3-4-10-29(23)40-30)11-12-25(26)38-14-5-6-15-39-28-18-24-22(17-27(28)37-2)31(35)34-13-7-8-21(34)19-32-24/h3-4,9-12,16-19,21H,5-8,13-15H2,1-2H3/t21-/m0/s1
• InChIKey: HLLYDTKPUVTXKU-NRFANRHFSA-N
• XLogP: 6.54
• TPSA: 82.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 45028354) is (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc(-c2nc3ccccc3s2)ccc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2.

What is the InChIKey of (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is HLLYDTKPUVTXKU-NRFANRHFSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-36-26-16-20(30-33-23-9-3-4-10-29(23)40-30)11-12-25(26)38-14-5-6-15-39-28-18-24-22(17-27(28)37-2)31(35)34-13-7-8-21(34)19-32-24/h3-4,9-12,16-19,21H,5-8,13-15H2,1-2H3/t21-/m0/s1.

What are the key properties of (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 557.67 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 45028354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).