(2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide

C15H25N3O7S3 — CID 126688955

About (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide

(2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide (PubChem CID 126688955) has the molecular formula C15H25N3O7S3 and a molecular weight of 455.58 g/mol. Its IUPAC name is (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide
• PubChem CID: 126688955
• Molecular Formula: C15H25N3O7S3
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.09
• IUPAC Name: (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide
• SMILES: CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)O)cc21
• InChI: InChI=1S/C15H25N3O7S3/c1-4-16-12-9-18(6-5-7-25-3)28(23,24)15-11(12)8-13(26-15)27(21,22)17-14(20)10(2)19/h8,10,12,16,19H,4-7,9H2,1-3H3,(H,17,20)/t10-,12-/m0/s1
• InChIKey: SAOOKEGBMBAOCY-JQWIXIFHSA-N
• XLogP: -0.37
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	3
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 (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide?

The IUPAC name of (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide (CID 126688955) is (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide.

What is the SMILES notation for (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide?

The canonical SMILES for (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)O)cc21.

What is the InChIKey of (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide?

The InChIKey is SAOOKEGBMBAOCY-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H25N3O7S3/c1-4-16-12-9-18(6-5-7-25-3)28(23,24)15-11(12)8-13(26-15)27(21,22)17-14(20)10(2)19/h8,10,12,16,19H,4-7,9H2,1-3H3,(H,17,20)/t10-,12-/m0/s1.

What are the key properties of (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide?

(2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide has a molecular weight of 455.58 g/mol, XLogP of -0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-2-hydroxypropanamide is sourced from PubChem (CID 126688955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).