4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate

C14H24N4O8S3 — CID 89265784

IUPAC4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
SMILESCCN(C(=O)OCCCCON(O)O)[C@H]1CN(C)S(=O)(=O)c2sc(S(N)=O)cc21
InChIInChI=1S/C14H24N4O8S3/c1-3-17(14(19)25-6-4-5-7-26-18(20)21)11-9-16(2)29(23,24)13-10(11)8-12(27-13)28(15)22/h8,11,20-21H,3-7,9,15H2,1-2H3/t11-,28?/m0/s1
InChIKeyKRCVXYGMHRZQOC-RPIUDXSGSA-N
MW472.57 g/mol
LogP0.66
Rot. Bonds9

About 4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate

4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (PubChem CID 89265784) has the molecular formula C14H24N4O8S3 and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.

Molecular Properties

Compound Name4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
PubChem CID89265784
Molecular FormulaC14H24N4O8S3
Molecular Weight472.57 g/mol
Exact Mass472.08
IUPAC Name4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
SMILESCCN(C(=O)OCCCCON(O)O)[C@H]1CN(C)S(=O)(=O)c2sc(S(N)=O)cc21
InChIInChI=1S/C14H24N4O8S3/c1-3-17(14(19)25-6-4-5-7-26-18(20)21)11-9-16(2)29(23,24)13-10(11)8-12(27-13)28(15)22/h8,11,20-21H,3-7,9,15H2,1-2H3/t11-,28?/m0/s1
InChIKeyKRCVXYGMHRZQOC-RPIUDXSGSA-N
XLogP0.66
TPSA162.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-nitrooxypropyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
CID 45375968
4-nitrooxybutyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
CID 45486167
2,3-dinitrooxypropyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
CID 25064356
[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate
CID 25064767
4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
CID 25064770
6-nitrooxyhexyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-6-(6-nitrooxyhexoxycarbonylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
CID 25064977
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
4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
CID 25065583
4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
CID 25067247
2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate
CID 25067251
(R)-N-ethyl-N-(2-(3-methoxypropyl)-1,1-dioxido-6-sulfamoyl-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazin-4-yl)acetamide
CID 54752132
3-nitrooxypropyl N-ethyl-N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamate
CID 59231718

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The IUPAC name of 4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (CID 89265784) is 4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.
What is the SMILES notation for 4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The canonical SMILES for 4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is CCN(C(=O)OCCCCON(O)O)[C@H]1CN(C)S(=O)(=O)c2sc(S(N)=O)cc21.
What is the InChIKey of 4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The InChIKey is KRCVXYGMHRZQOC-RPIUDXSGSA-N. The full InChI is InChI=1S/C14H24N4O8S3/c1-3-17(14(19)25-6-4-5-7-26-18(20)21)11-9-16(2)29(23,24)13-10(11)8-12(27-13)28(15)22/h8,11,20-21H,3-7,9,15H2,1-2H3/t11-,28?/m0/s1.
What are the key properties of 4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate has a molecular weight of 472.57 g/mol, XLogP of 0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)oxybutyl N-ethyl-N-[(4R)-2-methyl-1,1-dioxo-6-sulfinamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is sourced from PubChem (CID 89265784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).