2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide

C15H13ClFN3OS — CID 139293387

IUPAC2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide
SMILESNC(=O)Cc1[nH]c(=S)n2c1C1C[C@]1(c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C15H13ClFN3OS/c16-8-1-7(2-9(17)3-8)15-5-10(15)13-11(4-12(18)21)19-14(22)20(13)6-15/h1-3,10H,4-6H2,(H2,18,21)(H,19,22)/t10?,15-/m1/s1
InChIKeyQUPWUFHYCKICIE-GENIYJEYSA-N
MW337.81 g/mol
LogP2.80
Rot. Bonds3

About 2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide

2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide (PubChem CID 139293387) has the molecular formula C15H13ClFN3OS and a molecular weight of 337.81 g/mol. Its IUPAC name is 2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide
PubChem CID139293387
Molecular FormulaC15H13ClFN3OS
Molecular Weight337.81 g/mol
Exact Mass337.05
IUPAC Name2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide
SMILESNC(=O)Cc1[nH]c(=S)n2c1C1C[C@]1(c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C15H13ClFN3OS/c16-8-1-7(2-9(17)3-8)15-5-10(15)13-11(4-12(18)21)19-14(22)20(13)6-15/h1-3,10H,4-6H2,(H2,18,21)(H,19,22)/t10?,15-/m1/s1
InChIKeyQUPWUFHYCKICIE-GENIYJEYSA-N
XLogP2.80
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate
CID 138680513
2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N,N-dimethylacetamide
CID 139293570
2-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3R)-oxolan-3-yl]acetamide
CID 138682680
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide
CID 138680729
(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374213
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 139293439
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-1-piperidin-1-ylethanone
CID 139293461
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 138682043
(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one
CID 167630942
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 138682691
1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide
CID 134368129
(3S)-3-(3-chloro-5-fluorophenyl)-3-methyl-1,2-dihydropyrrol-5-amine
CID 141332825

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide?
The IUPAC name of 2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide (CID 139293387) is 2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide.
What is the SMILES notation for 2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide?
The canonical SMILES for 2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide is NC(=O)Cc1[nH]c(=S)n2c1C1C[C@]1(c1cc(F)cc(Cl)c1)C2.
What is the InChIKey of 2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide?
The InChIKey is QUPWUFHYCKICIE-GENIYJEYSA-N. The full InChI is InChI=1S/C15H13ClFN3OS/c16-8-1-7(2-9(17)3-8)15-5-10(15)13-11(4-12(18)21)19-14(22)20(13)6-15/h1-3,10H,4-6H2,(H2,18,21)(H,19,22)/t10?,15-/m1/s1.
What are the key properties of 2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide?
2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide has a molecular weight of 337.81 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide is sourced from PubChem (CID 139293387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).