[(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone

C22H29N3O4S — CID 124821294

About [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone

[(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 124821294) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

• Compound Name: [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone
• PubChem CID: 124821294
• Molecular Formula: C22H29N3O4S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.19
• IUPAC Name: [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone
• SMILES: CC(C)CN1[C@@H]2CCN(C(=O)c3cccn3C)CC[C@H]2Oc2ccccc2S1(=O)=O
• InChI: InChI=1S/C22H29N3O4S/c1-16(2)15-25-17-10-13-24(22(26)18-7-6-12-23(18)3)14-11-19(17)29-20-8-4-5-9-21(20)30(25,27)28/h4-9,12,16-17,19H,10-11,13-15H2,1-3H3/t17-,19-/m1/s1
• InChIKey: WHEMFYXCHWYIPR-IEBWSBKVSA-N
• XLogP: 2.74
• TPSA: 71.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone?

The IUPAC name of [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone (CID 124821294) is [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone.

What is the SMILES notation for [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone?

The canonical SMILES for [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone is CC(C)CN1[C@@H]2CCN(C(=O)c3cccn3C)CC[C@H]2Oc2ccccc2S1(=O)=O.

What is the InChIKey of [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone?

The InChIKey is WHEMFYXCHWYIPR-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-16(2)15-25-17-10-13-24(22(26)18-7-6-12-23(18)3)14-11-19(17)29-20-8-4-5-9-21(20)30(25,27)28/h4-9,12,16-17,19H,10-11,13-15H2,1-3H3/t17-,19-/m1/s1.

What are the key properties of [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone?

[(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 431.56 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 124821294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).