[4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate

C23H28N4O9S3 — CID 143699342

IUPAC[4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate
SMILESCCN(C(=O)/C=C/c1ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c1)C1CN(C)S(=O)(=O)c2sc(SN)cc21
InChIInChI=1S/C23H28N4O9S3/c1-4-26(17-14-25(2)39(32,33)23-16(17)13-22(37-23)38-24)20(28)10-8-15-7-9-18(19(12-15)34-3)36-21(29)6-5-11-35-27(30)31/h7-10,12-13,17H,4-6,11,14,24H2,1-3H3/b10-8+
InChIKeyPTJPCMFERBPJPI-CSKARUKUSA-N
MW600.70 g/mol
LogP2.85
Rot. Bonds12

About [4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate

[4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate (PubChem CID 143699342) has the molecular formula C23H28N4O9S3 and a molecular weight of 600.70 g/mol. Its IUPAC name is [4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate.

Molecular Properties

Compound Name[4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate
PubChem CID143699342
Molecular FormulaC23H28N4O9S3
Molecular Weight600.70 g/mol
Exact Mass600.10
IUPAC Name[4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate
SMILESCCN(C(=O)/C=C/c1ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c1)C1CN(C)S(=O)(=O)c2sc(SN)cc21
InChIInChI=1S/C23H28N4O9S3/c1-4-26(17-14-25(2)39(32,33)23-16(17)13-22(37-23)38-24)20(28)10-8-15-7-9-18(19(12-15)34-3)36-21(29)6-5-11-35-27(30)31/h7-10,12-13,17H,4-6,11,14,24H2,1-3H3/b10-8+
InChIKeyPTJPCMFERBPJPI-CSKARUKUSA-N
XLogP2.85
TPSA171.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(nitrooxymethyl)phenyl] N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate
CID 143699414
[4-(nitrooxymethyl)phenyl]methyl N-[6-aminosulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-N-ethylcarbamate
CID 143699384
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol
CID 143690898
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate
CID 143078484
(E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide
CID 98441288
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid
CID 143690745
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 11342872
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 68578801

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate?
The IUPAC name of [4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate (CID 143699342) is [4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate.
What is the SMILES notation for [4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate?
The canonical SMILES for [4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate is CCN(C(=O)/C=C/c1ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c1)C1CN(C)S(=O)(=O)c2sc(SN)cc21.
What is the InChIKey of [4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate?
The InChIKey is PTJPCMFERBPJPI-CSKARUKUSA-N. The full InChI is InChI=1S/C23H28N4O9S3/c1-4-26(17-14-25(2)39(32,33)23-16(17)13-22(37-23)38-24)20(28)10-8-15-7-9-18(19(12-15)34-3)36-21(29)6-5-11-35-27(30)31/h7-10,12-13,17H,4-6,11,14,24H2,1-3H3/b10-8+.
What are the key properties of [4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate?
[4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate has a molecular weight of 600.70 g/mol, XLogP of 2.85, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate is sourced from PubChem (CID 143699342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).