(6aS)-2-(hydroxymethyl)-3-[4-(2-thiophen-2-ylbenzimidazol-1-yl)butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C28H28N4O3S — CID 90428968

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

(6aS)-2-(hydroxymethyl)-3-[4-(2-thiophen-2-ylbenzimidazol-1-yl)butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90428968) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (6aS)-2-(hydroxymethyl)-3-[4-(2-thiophen-2-ylbenzimidazol-1-yl)butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-(hydroxymethyl)-3-[4-(2-thiophen-2-ylbenzimidazol-1-yl)butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 90428968
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: (6aS)-2-(hydroxymethyl)-3-[4-(2-thiophen-2-ylbenzimidazol-1-yl)butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: O=C1c2cc(CO)c(OCCCCn3c(-c4cccs4)nc4ccccc43)cc2N=C[C@@H]2CCCN12
• InChI: InChI=1S/C28H28N4O3S/c33-18-19-15-21-23(29-17-20-7-5-12-31(20)28(21)34)16-25(19)35-13-4-3-11-32-24-9-2-1-8-22(24)30-27(32)26-10-6-14-36-26/h1-2,6,8-10,14-17,20,33H,3-5,7,11-13,18H2/t20-/m0/s1
• InChIKey: VFGSBSDDKAWBIL-FQEVSTJZSA-N
• XLogP: 5.44
• TPSA: 79.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aS)-2-(hydroxymethyl)-3-[4-(2-thiophen-2-ylbenzimidazol-1-yl)butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90428968) is (6aS)-2-(hydroxymethyl)-3-[4-(2-thiophen-2-ylbenzimidazol-1-yl)butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-2-(hydroxymethyl)-3-[4-(2-thiophen-2-ylbenzimidazol-1-yl)butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is O=C1c2cc(CO)c(OCCCCn3c(-c4cccs4)nc4ccccc43)cc2N=C[C@@H]2CCCN12.

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

The InChIKey is VFGSBSDDKAWBIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28N4O3S/c33-18-19-15-21-23(29-17-20-7-5-12-31(20)28(21)34)16-25(19)35-13-4-3-11-32-24-9-2-1-8-22(24)30-27(32)26-10-6-14-36-26/h1-2,6,8-10,14-17,20,33H,3-5,7,11-13,18H2/t20-/m0/s1.

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

(6aS)-2-(hydroxymethyl)-3-[4-(2-thiophen-2-ylbenzimidazol-1-yl)butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 500.62 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-(hydroxymethyl)-3-[4-(2-thiophen-2-ylbenzimidazol-1-yl)butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90428968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).