[(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol

C29H27ClF3N5O6S — CID 178002461

About [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol

[(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol (PubChem CID 178002461) has the molecular formula C29H27ClF3N5O6S and a molecular weight of 666.08 g/mol. Its IUPAC name is [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol.

Molecular Properties

• Compound Name: [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol
• PubChem CID: 178002461
• Molecular Formula: C29H27ClF3N5O6S
• Molecular Weight: 666.08 g/mol
• Exact Mass: 665.13
• IUPAC Name: [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol
• SMILES: O=S1(=O)CCC(n2c(OC3C[C@@H](COCO)N(c4nc(C(F)(F)F)nc5c4oc4ccccc45)C3)nc3cc(Cl)ccc32)CC1
• InChI: InChI=1S/C29H27ClF3N5O6S/c30-16-5-6-22-21(11-16)34-28(38(22)17-7-9-45(40,41)10-8-17)43-19-12-18(14-42-15-39)37(13-19)26-25-24(35-27(36-26)29(31,32)33)20-3-1-2-4-23(20)44-25/h1-6,11,17-19,39H,7-10,12-15H2/t18-,19?/m0/s1
• InChIKey: AROZEISXKQTZAC-OYKVQYDMSA-N
• XLogP: 5.14
• TPSA: 132.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.08
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol?

The IUPAC name of [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol (CID 178002461) is [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol.

What is the SMILES notation for [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol?

The canonical SMILES for [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol is O=S1(=O)CCC(n2c(OC3C[C@@H](COCO)N(c4nc(C(F)(F)F)nc5c4oc4ccccc45)C3)nc3cc(Cl)ccc32)CC1.

What is the InChIKey of [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol?

The InChIKey is AROZEISXKQTZAC-OYKVQYDMSA-N. The full InChI is InChI=1S/C29H27ClF3N5O6S/c30-16-5-6-22-21(11-16)34-28(38(22)17-7-9-45(40,41)10-8-17)43-19-12-18(14-42-15-39)37(13-19)26-25-24(35-27(36-26)29(31,32)33)20-3-1-2-4-23(20)44-25/h1-6,11,17-19,39H,7-10,12-15H2/t18-,19?/m0/s1.

What are the key properties of [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol?

[(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol has a molecular weight of 666.08 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[5-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]oxy-1-[2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxymethanol is sourced from PubChem (CID 178002461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).