(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

C20H19N4O4S+ — CID 2164562

IUPAC(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
SMILESC[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1
InChIInChI=1S/C20H18N4O4S/c1-23-9-8-12-16(10-23)29-20-17(12)19(25)21-18(22-20)15-7-6-14(28-15)11-4-2-3-5-13(11)24(26)27/h2-7,18,22H,8-10H2,1H3,(H,21,25)/p+1/t18-/m1/s1
InChIKeyHQTSRCLUXKOYLF-GOSISDBHSA-O
MW411.46 g/mol
LogP2.34
Rot. Bonds3

About (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

(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 (PubChem CID 2164562) has the molecular formula C20H19N4O4S+ and a molecular weight of 411.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2164562
Molecular FormulaC20H19N4O4S+
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name(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
SMILESC[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1
InChIInChI=1S/C20H18N4O4S/c1-23-9-8-12-16(10-23)29-20-17(12)19(25)21-18(22-20)15-7-6-14(28-15)11-4-2-3-5-13(11)24(26)27/h2-7,18,22H,8-10H2,1H3,(H,21,25)/p+1/t18-/m1/s1
InChIKeyHQTSRCLUXKOYLF-GOSISDBHSA-O
XLogP2.34
TPSA101.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770690
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)-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
(2R,7S)-7-methyl-2-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876416
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
7-(2-methylbutan-2-yl)-2-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4317843
(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)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6984041
(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)-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
(5S)-5-(2,4-dihydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6984053
11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3641796

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccccc4[N+](=O)[O-])o2)N3)C1.
What is the InChIKey of (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?
The InChIKey is HQTSRCLUXKOYLF-GOSISDBHSA-O. The full InChI is InChI=1S/C20H18N4O4S/c1-23-9-8-12-16(10-23)29-20-17(12)19(25)21-18(22-20)15-7-6-14(28-15)11-4-2-3-5-13(11)24(26)27/h2-7,18,22H,8-10H2,1H3,(H,21,25)/p+1/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.46 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2164562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).