(5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H21N4O3S+ — CID 7280233

IUPAC(5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)N3)C1
InChIInChI=1S/C18H20N4O3S/c1-10(2)21-8-7-13-14(9-21)26-18-15(13)17(23)19-16(20-18)11-3-5-12(6-4-11)22(24)25/h3-6,10,16,20H,7-9H2,1-2H3,(H,19,23)/p+1/t16-/m1/s1
InChIKeyVZIVTXWHRMLXJB-MRXNPFEDSA-O
MW373.46 g/mol
LogP1.86
Rot. Bonds3

About (5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7280233) has the molecular formula C18H21N4O3S+ and a molecular weight of 373.46 g/mol. Its IUPAC name is (5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7280233
Molecular FormulaC18H21N4O3S+
Molecular Weight373.46 g/mol
Exact Mass373.13
IUPAC Name(5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)N3)C1
InChIInChI=1S/C18H20N4O3S/c1-10(2)21-8-7-13-14(9-21)26-18-15(13)17(23)19-16(20-18)11-3-5-12(6-4-11)22(24)25/h3-6,10,16,20H,7-9H2,1-2H3,(H,19,23)/p+1/t16-/m1/s1
InChIKeyVZIVTXWHRMLXJB-MRXNPFEDSA-O
XLogP1.86
TPSA88.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280210
(5S)-5-(1,3-benzodioxol-5-yl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280277
(5R)-11-methyl-5-(3-nitrophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6956209
(5R)-5-(3-ethoxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281558
(5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281508
(5R)-5-(4-hydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6936291
(5R)-11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6984190
(5R)-5-(4-tert-butylphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281946
2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
CID 5253316
3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate
CID 3579044
(5S)-11-benzyl-5-(4-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7270793
[2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate
CID 4770644

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7280233) is (5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)N3)C1.
What is the InChIKey of (5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is VZIVTXWHRMLXJB-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H20N4O3S/c1-10(2)21-8-7-13-14(9-21)26-18-15(13)17(23)19-16(20-18)11-3-5-12(6-4-11)22(24)25/h3-6,10,16,20H,7-9H2,1-2H3,(H,19,23)/p+1/t16-/m1/s1.
What are the key properties of (5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 373.46 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7280233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).