1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone

C22H27N3O5S — CID 97441338

About 1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone

1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone (PubChem CID 97441338) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone.

Molecular Properties

• Compound Name: 1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone
• PubChem CID: 97441338
• Molecular Formula: C22H27N3O5S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.17
• IUPAC Name: 1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone
• SMILES: COCCN1[C@H]2CCN(C(=O)Cc3ccccn3)CC[C@@H]2Oc2ccccc2S1(=O)=O
• InChI: InChI=1S/C22H27N3O5S/c1-29-15-14-25-18-9-12-24(22(26)16-17-6-4-5-11-23-17)13-10-19(18)30-20-7-2-3-8-21(20)31(25,27)28/h2-8,11,18-19H,9-10,12-16H2,1H3/t18-,19-/m0/s1
• InChIKey: FAPJCUAOYZGUAV-OALUTQOASA-N
• XLogP: 1.71
• TPSA: 89.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone (CID 97441338) is 1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone.

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

The canonical SMILES for 1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone is COCCN1[C@H]2CCN(C(=O)Cc3ccccn3)CC[C@@H]2Oc2ccccc2S1(=O)=O.

What is the InChIKey of 1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone?

The InChIKey is FAPJCUAOYZGUAV-OALUTQOASA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-29-15-14-25-18-9-12-24(22(26)16-17-6-4-5-11-23-17)13-10-19(18)30-20-7-2-3-8-21(20)31(25,27)28/h2-8,11,18-19H,9-10,12-16H2,1H3/t18-,19-/m0/s1.

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

1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone has a molecular weight of 445.54 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97441338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).