(NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C30H51N3O5S3 — CID 134460613

About (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

(NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 134460613) has the molecular formula C30H51N3O5S3 and a molecular weight of 629.96 g/mol. Its IUPAC name is (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

• Compound Name: (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
• PubChem CID: 134460613
• Molecular Formula: C30H51N3O5S3
• Molecular Weight: 629.96 g/mol
• Exact Mass: 629.30
• IUPAC Name: (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
• SMILES: CCCCC/C=C/C/C=C\CCCCCCC/C=N/S(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCOC)C[C@@H]2NCC
• InChI: InChI=1S/C30H51N3O5S3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-40(34,35)29-25-27-28(31-5-2)26-33(23-21-24-38-3)41(36,37)30(27)39-29/h9-10,12-13,22,25,28,31H,4-8,11,14-21,23-24,26H2,1-3H3/b10-9+,13-12-,32-22+/t28-/m0/s1
• InChIKey: HNPQGFKYBPXERE-BNGVJJTKSA-N
• XLogP: 7.01
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.96
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?

The IUPAC name of (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 134460613) is (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

What is the SMILES notation for (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?

The canonical SMILES for (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CCCCC/C=C/C/C=C\CCCCCCC/C=N/S(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCOC)C[C@@H]2NCC.

What is the InChIKey of (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?

The InChIKey is HNPQGFKYBPXERE-BNGVJJTKSA-N. The full InChI is InChI=1S/C30H51N3O5S3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-40(34,35)29-25-27-28(31-5-2)26-33(23-21-24-38-3)41(36,37)30(27)39-29/h9-10,12-13,22,25,28,31H,4-8,11,14-21,23-24,26H2,1-3H3/b10-9+,13-12-,32-22+/t28-/m0/s1.

What are the key properties of (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?

(NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 629.96 g/mol, XLogP of 7.01, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (NE,4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9Z,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 134460613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).