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

C17H17ClFN3OS — CID 139293570

IUPAC2-[(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
SMILESCN(C)C(=O)Cc1[nH]c(=S)n2c1C1C[C@]1(c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C17H17ClFN3OS/c1-21(2)14(23)6-13-15-12-7-17(12,8-22(15)16(24)20-13)9-3-10(18)5-11(19)4-9/h3-5,12H,6-8H2,1-2H3,(H,20,24)/t12?,17-/m1/s1
InChIKeyGJXYXIKLSGXRRG-RGUGMKFQSA-N
MW365.86 g/mol
LogP3.41
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]-N,N-dimethylacetamide

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 (PubChem CID 139293570) has the molecular formula C17H17ClFN3OS and a molecular weight of 365.86 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]-N,N-dimethylacetamide.

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]-N,N-dimethylacetamide
PubChem CID139293570
Molecular FormulaC17H17ClFN3OS
Molecular Weight365.86 g/mol
Exact Mass365.08
IUPAC Name2-[(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
SMILESCN(C)C(=O)Cc1[nH]c(=S)n2c1C1C[C@]1(c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C17H17ClFN3OS/c1-21(2)14(23)6-13-15-12-7-17(12,8-22(15)16(24)20-13)9-3-10(18)5-11(19)4-9/h3-5,12H,6-8H2,1-2H3,(H,20,24)/t12?,17-/m1/s1
InChIKeyGJXYXIKLSGXRRG-RGUGMKFQSA-N
XLogP3.41
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide (CID 139293570) is 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.
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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide is CN(C)C(=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]-N,N-dimethylacetamide?
The InChIKey is GJXYXIKLSGXRRG-RGUGMKFQSA-N. The full InChI is InChI=1S/C17H17ClFN3OS/c1-21(2)14(23)6-13-15-12-7-17(12,8-22(15)16(24)20-13)9-3-10(18)5-11(19)4-9/h3-5,12H,6-8H2,1-2H3,(H,20,24)/t12?,17-/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]-N,N-dimethylacetamide?
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 has a molecular weight of 365.86 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 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]-N,N-dimethylacetamide is sourced from PubChem (CID 139293570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).