[3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate

C21H30N4O7S3 — CID 143699351

IUPAC[3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate
SMILESC=C(SN)SC1=C(C)C(N(CC)C(=O)c2cccc(CO[N+](=O)[O-])c2)CN(CCCOC)S1(=O)=O
InChIInChI=1S/C21H30N4O7S3/c1-5-24(20(26)18-9-6-8-17(12-18)14-32-25(27)28)19-13-23(10-7-11-31-4)35(29,30)21(15(19)2)33-16(3)34-22/h6,8-9,12,19H,3,5,7,10-11,13-14,22H2,1-2,4H3
InChIKeyCCHQNKBOKDCKFL-UHFFFAOYSA-N
MW546.69 g/mol
LogP2.95
Rot. Bonds13

About [3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate

[3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate (PubChem CID 143699351) has the molecular formula C21H30N4O7S3 and a molecular weight of 546.69 g/mol. Its IUPAC name is [3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate
PubChem CID143699351
Molecular FormulaC21H30N4O7S3
Molecular Weight546.69 g/mol
Exact Mass546.13
IUPAC Name[3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate
SMILESC=C(SN)SC1=C(C)C(N(CC)C(=O)c2cccc(CO[N+](=O)[O-])c2)CN(CCCOC)S1(=O)=O
InChIInChI=1S/C21H30N4O7S3/c1-5-24(20(26)18-9-6-8-17(12-18)14-32-25(27)28)19-13-23(10-7-11-31-4)35(29,30)21(15(19)2)33-16(3)34-22/h6,8-9,12,19H,3,5,7,10-11,13-14,22H2,1-2,4H3
InChIKeyCCHQNKBOKDCKFL-UHFFFAOYSA-N
XLogP2.95
TPSA145.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[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
[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
[3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate
CID 59231732
[4-[[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanylcarbamoyl]phenyl]methyl nitrate
CID 143699432
4-nitrooxybutyl N-amino-N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfanyl]carbamate
CID 143699361
N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]-2,2-dimethylpropanamide
CID 162180730
2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;[2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]phenyl]methyl nitrate;[3-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]phenyl]methyl nitrate;[4-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]phenyl]methyl nitrate;[6-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-6-oxohexyl] nitrate;[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylcarbamoyl]phenyl]methyl nitrate;[3-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylcarbamoyl]phenyl]methyl nitrate;[4-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylcarbamoyl]phenyl]methyl nitrate;[2-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl] N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
CID 159837102
[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate
CID 59407350
N-benzyl-N-cyclopropyl-4-methoxy-3-nitrobenzamide
CID 25486643
methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
CID 126705844
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide
CID 60812227

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate?
The IUPAC name of [3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate (CID 143699351) is [3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate.
What is the SMILES notation for [3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate?
The canonical SMILES for [3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate is C=C(SN)SC1=C(C)C(N(CC)C(=O)c2cccc(CO[N+](=O)[O-])c2)CN(CCCOC)S1(=O)=O.
What is the InChIKey of [3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate?
The InChIKey is CCHQNKBOKDCKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7S3/c1-5-24(20(26)18-9-6-8-17(12-18)14-32-25(27)28)19-13-23(10-7-11-31-4)35(29,30)21(15(19)2)33-16(3)34-22/h6,8-9,12,19H,3,5,7,10-11,13-14,22H2,1-2,4H3.
What are the key properties of [3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate?
[3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate has a molecular weight of 546.69 g/mol, XLogP of 2.95, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(1-aminosulfanylethenylsulfanyl)-2-(3-methoxypropyl)-5-methyl-1,1-dioxo-3,4-dihydrothiazin-4-yl]-ethylcarbamoyl]phenyl]methyl nitrate is sourced from PubChem (CID 143699351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).