N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide

C22H20ClFN4O2S2 — CID 50770165

IUPACN-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2c(sc3ncccc32)c1=O
InChIInChI=1S/C22H20ClFN4O2S2/c1-12(2)7-9-28-21(30)19-18(14-4-3-8-25-20(14)32-19)27-22(28)31-11-17(29)26-16-6-5-13(23)10-15(16)24/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,26,29)
InChIKeyBNJVVGXXMAHSLT-UHFFFAOYSA-N
MW491.01 g/mol
LogP5.58
Rot. Bonds7

About N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide

N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide (PubChem CID 50770165) has the molecular formula C22H20ClFN4O2S2 and a molecular weight of 491.01 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
PubChem CID50770165
Molecular FormulaC22H20ClFN4O2S2
Molecular Weight491.01 g/mol
Exact Mass490.07
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2c(sc3ncccc32)c1=O
InChIInChI=1S/C22H20ClFN4O2S2/c1-12(2)7-9-28-21(30)19-18(14-4-3-8-25-20(14)32-19)27-22(28)31-11-17(29)26-16-6-5-13(23)10-15(16)24/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,26,29)
InChIKeyBNJVVGXXMAHSLT-UHFFFAOYSA-N
XLogP5.58
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.01
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide (CID 50770165) is N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide is CC(C)CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2c(sc3ncccc32)c1=O.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?
The InChIKey is BNJVVGXXMAHSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S2/c1-12(2)7-9-28-21(30)19-18(14-4-3-8-25-20(14)32-19)27-22(28)31-11-17(29)26-16-6-5-13(23)10-15(16)24/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,26,29).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide has a molecular weight of 491.01 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[[5-(3-methylbutyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 50770165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).