(2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C19H16N2O4S — CID 59164770

IUPAC(2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2C3CC(C[C@@H]3S)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C19H16N2O4S/c22-18-16-9-7-12(15(26)8-9)17(16)19(23)20(18)13-5-6-14(21(24)25)11-4-2-1-3-10(11)13/h1-6,9,12,15-17,26H,7-8H2/t9?,12?,15-,16-,17+/m0/s1
InChIKeyHJNMLWLRTOAYNH-CXFYAXQLSA-N
MW368.41 g/mol
LogP3.19
Rot. Bonds2

About (2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59164770) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is (2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59164770
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name(2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2C3CC(C[C@@H]3S)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C19H16N2O4S/c22-18-16-9-7-12(15(26)8-9)17(16)19(23)20(18)13-5-6-14(21(24)25)11-4-2-1-3-10(11)13/h1-6,9,12,15-17,26H,7-8H2/t9?,12?,15-,16-,17+/m0/s1
InChIKeyHJNMLWLRTOAYNH-CXFYAXQLSA-N
XLogP3.19
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59164770) is (2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2C3CC(C[C@@H]3S)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HJNMLWLRTOAYNH-CXFYAXQLSA-N. The full InChI is InChI=1S/C19H16N2O4S/c22-18-16-9-7-12(15(26)8-9)17(16)19(23)20(18)13-5-6-14(21(24)25)11-4-2-1-3-10(11)13/h1-6,9,12,15-17,26H,7-8H2/t9?,12?,15-,16-,17+/m0/s1.
What are the key properties of (2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 368.41 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59164770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).