(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

C16H17N4O3S+ — CID 6956209

IUPAC(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
SMILESC[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C16H16N4O3S/c1-19-6-5-11-12(8-19)24-16-13(11)15(21)17-14(18-16)9-3-2-4-10(7-9)20(22)23/h2-4,7,14,18H,5-6,8H2,1H3,(H,17,21)/p+1/t14-/m1/s1
InChIKeyRRIDJHCAVXRZRD-CQSZACIVSA-O
MW345.40 g/mol
LogP1.08
Rot. Bonds2

About (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

(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 (PubChem CID 6956209) has the molecular formula C16H17N4O3S+ and a molecular weight of 345.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6956209
Molecular FormulaC16H17N4O3S+
Molecular Weight345.40 g/mol
Exact Mass345.10
IUPAC Name(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
SMILESC[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C16H16N4O3S/c1-19-6-5-11-12(8-19)24-16-13(11)15(21)17-14(18-16)9-3-2-4-10(7-9)20(22)23/h2-4,7,14,18H,5-6,8H2,1H3,(H,17,21)/p+1/t14-/m1/s1
InChIKeyRRIDJHCAVXRZRD-CQSZACIVSA-O
XLogP1.08
TPSA88.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.08
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-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6955825
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
(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
2-methoxy-5-(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 3500843
(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
(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)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6956960
(5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6940705
(5R)-11-methyl-5-[5-(2-nitrophenyl)furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 2164562
5-(2-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 4290762
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)N3)C1.
What is the InChIKey of (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?
The InChIKey is RRIDJHCAVXRZRD-CQSZACIVSA-O. The full InChI is InChI=1S/C16H16N4O3S/c1-19-6-5-11-12(8-19)24-16-13(11)15(21)17-14(18-16)9-3-2-4-10(7-9)20(22)23/h2-4,7,14,18H,5-6,8H2,1H3,(H,17,21)/p+1/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 345.40 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6956209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).