[4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate

C20H26N4O7S3 — CID 143699432

About [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate

[4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate (PubChem CID 143699432) has the molecular formula C20H26N4O7S3 and a molecular weight of 530.65 g/mol. Its IUPAC name is [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate
• PubChem CID: 143699432
• Molecular Formula: C20H26N4O7S3
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.10
• IUPAC Name: [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate
• SMILES: CCNC1CN(CCCOC)S(=O)(=O)c2sc(SNC(=O)c3ccc(CO[N+](=O)[O-])cc3)cc21
• InChI: InChI=1S/C20H26N4O7S3/c1-3-21-17-12-23(9-4-10-30-2)34(28,29)20-16(17)11-18(32-20)33-22-19(25)15-7-5-14(6-8-15)13-31-24(26)27/h5-8,11,17,21H,3-4,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: IYCBMXFYOMUCNG-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate?

The IUPAC name of [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate (CID 143699432) is [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate.

What is the SMILES notation for [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate?

The canonical SMILES for [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate is CCNC1CN(CCCOC)S(=O)(=O)c2sc(SNC(=O)c3ccc(CO[N+](=O)[O-])cc3)cc21.

What is the InChIKey of [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate?

The InChIKey is IYCBMXFYOMUCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O7S3/c1-3-21-17-12-23(9-4-10-30-2)34(28,29)20-16(17)11-18(32-20)33-22-19(25)15-7-5-14(6-8-15)13-31-24(26)27/h5-8,11,17,21H,3-4,9-10,12-13H2,1-2H3,(H,22,25).

What are the key properties of [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate?

[4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate has a molecular weight of 530.65 g/mol, XLogP of 2.58, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate is sourced from PubChem (CID 143699432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).