3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide

C19H14N4O8S — CID 124767452

IUPAC3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide
SMILESO=C(N/N=C1/[C@H]2OC[C@@H](O2)[C@@H]2[C@H](C(=O)c3cccs3)[C@H]12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O8S/c24-17(12-2-1-3-32-12)15-13-11-7-30-19(31-11)16(14(13)15)20-21-18(25)8-4-9(22(26)27)6-10(5-8)23(28)29/h1-6,11,13-15,19H,7H2,(H,21,25)/b20-16+/t11-,13+,14-,15+,19+/m1/s1
InChIKeyOZCNKKYIDMVWOO-IIQOCUNCSA-N
MW458.41 g/mol
LogP2.15
Rot. Bonds6

About 3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide

3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide (PubChem CID 124767452) has the molecular formula C19H14N4O8S and a molecular weight of 458.41 g/mol. Its IUPAC name is 3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide
PubChem CID124767452
Molecular FormulaC19H14N4O8S
Molecular Weight458.41 g/mol
Exact Mass458.05
IUPAC Name3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide
SMILESO=C(N/N=C1/[C@H]2OC[C@@H](O2)[C@@H]2[C@H](C(=O)c3cccs3)[C@H]12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O8S/c24-17(12-2-1-3-32-12)15-13-11-7-30-19(31-11)16(14(13)15)20-21-18(25)8-4-9(22(26)27)6-10(5-8)23(28)29/h1-6,11,13-15,19H,7H2,(H,21,25)/b20-16+/t11-,13+,14-,15+,19+/m1/s1
InChIKeyOZCNKKYIDMVWOO-IIQOCUNCSA-N
XLogP2.15
TPSA163.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide
CID 129437922
(1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 124787347
N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide
CID 11908520
N-[(Z)-[(1S,2S,5R)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide
CID 16761121
N-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402036
(1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 39409857
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
CID 9015889
3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide
CID 92971559
(1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 11899397
3,5-dinitro-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 4536722
(1S,2S,3S,4S,6R)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 11921145
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide?
The IUPAC name of 3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide (CID 124767452) is 3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide is O=C(N/N=C1/[C@H]2OC[C@@H](O2)[C@@H]2[C@H](C(=O)c3cccs3)[C@H]12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide?
The InChIKey is OZCNKKYIDMVWOO-IIQOCUNCSA-N. The full InChI is InChI=1S/C19H14N4O8S/c24-17(12-2-1-3-32-12)15-13-11-7-30-19(31-11)16(14(13)15)20-21-18(25)8-4-9(22(26)27)6-10(5-8)23(28)29/h1-6,11,13-15,19H,7H2,(H,21,25)/b20-16+/t11-,13+,14-,15+,19+/m1/s1.
What are the key properties of 3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide?
3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide has a molecular weight of 458.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide is sourced from PubChem (CID 124767452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).