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

C26H26N4O14S3 — CID 25065184

IUPAC[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3ccc(CO[N+](=O)[O-])cc3)cc21
InChIInChI=1S/C26H26N4O14S3/c1-3-28(26(32)44-20-10-6-18(7-11-20)15-42-30(35)36)22-12-16(2)46(37,38)24-21(22)13-23(45-24)47(39,40)27-25(31)43-19-8-4-17(5-9-19)14-41-29(33)34/h4-11,13,16,22H,3,12,14-15H2,1-2H3,(H,27,31)/t16?,22-/m0/s1
InChIKeyPDLYSSUHNCFZCB-XLDIYJRPSA-N
MW714.71 g/mol
LogP3.77
Rot. Bonds12

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

[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (PubChem CID 25065184) has the molecular formula C26H26N4O14S3 and a molecular weight of 714.71 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

Molecular Properties

Compound Name[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
PubChem CID25065184
Molecular FormulaC26H26N4O14S3
Molecular Weight714.71 g/mol
Exact Mass714.06
IUPAC Name[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3ccc(CO[N+](=O)[O-])cc3)cc21
InChIInChI=1S/C26H26N4O14S3/c1-3-28(26(32)44-20-10-6-18(7-11-20)15-42-30(35)36)22-12-16(2)46(37,38)24-21(22)13-23(45-24)47(39,40)27-25(31)43-19-8-4-17(5-9-19)14-41-29(33)34/h4-11,13,16,22H,3,12,14-15H2,1-2H3,(H,27,31)/t16?,22-/m0/s1
InChIKeyPDLYSSUHNCFZCB-XLDIYJRPSA-N
XLogP3.77
TPSA240.89 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.71
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The IUPAC name of [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (CID 25065184) is [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.
What is the SMILES notation for [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The canonical SMILES for [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is CCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)Oc3ccc(CO[N+](=O)[O-])cc3)cc21.
What is the InChIKey of [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The InChIKey is PDLYSSUHNCFZCB-XLDIYJRPSA-N. The full InChI is InChI=1S/C26H26N4O14S3/c1-3-28(26(32)44-20-10-6-18(7-11-20)15-42-30(35)36)22-12-16(2)46(37,38)24-21(22)13-23(45-24)47(39,40)27-25(31)43-19-8-4-17(5-9-19)14-41-29(33)34/h4-11,13,16,22H,3,12,14-15H2,1-2H3,(H,27,31)/t16?,22-/m0/s1.
What are the key properties of [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate has a molecular weight of 714.71 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-2-[[4-(nitrooxymethyl)phenoxy]carbonylsulfamoyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is sourced from PubChem (CID 25065184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).