[(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone

C20H17ClN2O3S3 — CID 2310061

IUPAC[(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone
SMILESCc1ccc2c(c1)[C@@H]1C(=S)SS[C@H]1C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17ClN2O3S3/c1-10-4-7-14-12(8-10)16-17(28-29-19(16)27)20(2,3)22(14)18(24)11-5-6-13(21)15(9-11)23(25)26/h4-9,16-17H,1-3H3/t16-,17+/m0/s1
InChIKeyUBFRPHDXYJIIDV-DLBZAZTESA-N
MW465.02 g/mol
LogP6.17
Rot. Bonds2

About [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone

[(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone (PubChem CID 2310061) has the molecular formula C20H17ClN2O3S3 and a molecular weight of 465.02 g/mol. Its IUPAC name is [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone
PubChem CID2310061
Molecular FormulaC20H17ClN2O3S3
Molecular Weight465.02 g/mol
Exact Mass464.01
IUPAC Name[(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone
SMILESCc1ccc2c(c1)[C@@H]1C(=S)SS[C@H]1C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17ClN2O3S3/c1-10-4-7-14-12(8-10)16-17(28-29-19(16)27)20(2,3)22(14)18(24)11-5-6-13(21)15(9-11)23(25)26/h4-9,16-17H,1-3H3/t16-,17+/m0/s1
InChIKeyUBFRPHDXYJIIDV-DLBZAZTESA-N
XLogP6.17
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone with MolForge

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Related Compounds

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CID 5167202
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4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
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4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone?
The IUPAC name of [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone (CID 2310061) is [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone.
What is the SMILES notation for [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone?
The canonical SMILES for [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone is Cc1ccc2c(c1)[C@@H]1C(=S)SS[C@H]1C(C)(C)N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone?
The InChIKey is UBFRPHDXYJIIDV-DLBZAZTESA-N. The full InChI is InChI=1S/C20H17ClN2O3S3/c1-10-4-7-14-12(8-10)16-17(28-29-19(16)27)20(2,3)22(14)18(24)11-5-6-13(21)15(9-11)23(25)26/h4-9,16-17H,1-3H3/t16-,17+/m0/s1.
What are the key properties of [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone?
[(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone has a molecular weight of 465.02 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bS)-4,4,8-trimethyl-1-sulfanylidene-3a,9b-dihydrodithiolo[3,4-c]quinolin-5-yl]-(4-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 2310061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).