[2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate

C19H23N3O7S3 — CID 143699448

About [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate

[2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate (PubChem CID 143699448) has the molecular formula C19H23N3O7S3 and a molecular weight of 501.61 g/mol. Its IUPAC name is [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate.

Molecular Properties

• Compound Name: [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate
• PubChem CID: 143699448
• Molecular Formula: C19H23N3O7S3
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.07
• IUPAC Name: [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate
• SMILES: CCNC1CC(C)S(=O)(=O)c2sc(SNC(=O)OCc3ccccc3CO[N+](=O)[O-])cc21
• InChI: InChI=1S/C19H23N3O7S3/c1-3-20-16-8-12(2)32(26,27)18-15(16)9-17(30-18)31-21-19(23)28-10-13-6-4-5-7-14(13)11-29-22(24)25/h4-7,9,12,16,20H,3,8,10-11H2,1-2H3,(H,21,23)
• InChIKey: NGQUDGCLFYMARI-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate?

The IUPAC name of [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate (CID 143699448) is [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate.

What is the SMILES notation for [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate?

The canonical SMILES for [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate is CCNC1CC(C)S(=O)(=O)c2sc(SNC(=O)OCc3ccccc3CO[N+](=O)[O-])cc21.

What is the InChIKey of [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate?

The InChIKey is NGQUDGCLFYMARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S3/c1-3-20-16-8-12(2)32(26,27)18-15(16)9-17(30-18)31-21-19(23)28-10-13-6-4-5-7-14(13)11-29-22(24)25/h4-7,9,12,16,20H,3,8,10-11H2,1-2H3,(H,21,23).

What are the key properties of [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate?

[2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate has a molecular weight of 501.61 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(nitrooxymethyl)phenyl]methyl N-[[4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfanyl]carbamate is sourced from PubChem (CID 143699448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).