(4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C20H35N3O7S3 — CID 163571290

About (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

(4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 163571290) has the molecular formula C20H35N3O7S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

• Compound Name: (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
• PubChem CID: 163571290
• Molecular Formula: C20H35N3O7S3
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.16
• IUPAC Name: (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
• SMILES: CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(CC)C(=O)[C@H](C)OCC)cc21
• InChI: InChI=1S/C20H35N3O7S3/c1-6-16(19(24)14(4)30-8-3)22-32(25,26)18-12-15-17(21-7-2)13-23(10-9-11-29-5)33(27,28)20(15)31-18/h12,14,16-17,21-22H,6-11,13H2,1-5H3/t14-,16?,17-/m0/s1
• InChIKey: FZOHOJYHOXZAJU-NZEUDUFCSA-N
• XLogP: 1.49
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?

The IUPAC name of (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 163571290) is (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

What is the SMILES notation for (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?

The canonical SMILES for (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(CC)C(=O)[C@H](C)OCC)cc21.

What is the InChIKey of (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?

The InChIKey is FZOHOJYHOXZAJU-NZEUDUFCSA-N. The full InChI is InChI=1S/C20H35N3O7S3/c1-6-16(19(24)14(4)30-8-3)22-32(25,26)18-12-15-17(21-7-2)13-23(10-9-11-29-5)33(27,28)20(15)31-18/h12,14,16-17,21-22H,6-11,13H2,1-5H3/t14-,16?,17-/m0/s1.

What are the key properties of (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?

(4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 525.72 g/mol, XLogP of 1.49, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(5S)-5-ethoxy-4-oxohexan-3-yl]-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 163571290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).