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

C20H30N4O14S3 — CID 25065182

IUPAC4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C20H30N4O14S3/c1-3-22(20(26)36-9-5-7-11-38-24(29)30)16-12-14(2)40(31,32)18-15(16)13-17(39-18)41(33,34)21-19(25)35-8-4-6-10-37-23(27)28/h13-14,16H,3-12H2,1-2H3,(H,21,25)/t14?,16-/m0/s1
InChIKeyRSSNPODZGSMJSV-WMCAAGNKSA-N
MW646.67 g/mol
LogP2.21
Rot. Bonds16

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

4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (PubChem CID 25065182) has the molecular formula C20H30N4O14S3 and a molecular weight of 646.67 g/mol. Its IUPAC name is 4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

Molecular Properties

Compound Name4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
PubChem CID25065182
Molecular FormulaC20H30N4O14S3
Molecular Weight646.67 g/mol
Exact Mass646.09
IUPAC Name4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C20H30N4O14S3/c1-3-22(20(26)36-9-5-7-11-38-24(29)30)16-12-14(2)40(31,32)18-15(16)13-17(39-18)41(33,34)21-19(25)35-8-4-6-10-37-23(27)28/h13-14,16H,3-12H2,1-2H3,(H,21,25)/t14?,16-/m0/s1
InChIKeyRSSNPODZGSMJSV-WMCAAGNKSA-N
XLogP2.21
TPSA240.89 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The IUPAC name of 4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (CID 25065182) is 4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.
What is the SMILES notation for 4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The canonical SMILES for 4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21.
What is the InChIKey of 4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The InChIKey is RSSNPODZGSMJSV-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H30N4O14S3/c1-3-22(20(26)36-9-5-7-11-38-24(29)30)16-12-14(2)40(31,32)18-15(16)13-17(39-18)41(33,34)21-19(25)35-8-4-6-10-37-23(27)28/h13-14,16H,3-12H2,1-2H3,(H,21,25)/t14?,16-/m0/s1.
What are the key properties of 4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate has a molecular weight of 646.67 g/mol, XLogP of 2.21, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-2-(4-nitrooxybutoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is sourced from PubChem (CID 25065182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).