N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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

C21H18ClFN4O2S2 — CID 50770312

IUPACN-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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)Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(sc3ncccc32)c1=O
InChIInChI=1S/C21H18ClFN4O2S2/c1-11(2)9-27-20(29)18-17(13-4-3-7-24-19(13)31-18)26-21(27)30-10-16(28)25-12-5-6-15(23)14(22)8-12/h3-8,11H,9-10H2,1-2H3,(H,25,28)
InChIKeyLIJGSYQIOBXJMR-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.19
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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 50770312) has the molecular formula C21H18ClFN4O2S2 and a molecular weight of 476.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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 CID50770312
Molecular FormulaC21H18ClFN4O2S2
Molecular Weight476.99 g/mol
Exact Mass476.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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)Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(sc3ncccc32)c1=O
InChIInChI=1S/C21H18ClFN4O2S2/c1-11(2)9-27-20(29)18-17(13-4-3-7-24-19(13)31-18)26-21(27)30-10-16(28)25-12-5-6-15(23)14(22)8-12/h3-8,11H,9-10H2,1-2H3,(H,25,28)
InChIKeyLIJGSYQIOBXJMR-UHFFFAOYSA-N
XLogP5.19
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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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Related Compounds

2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide
CID 94071429
ethyl 4-[[2-[[5-(2-methylpropyl)-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]acetyl]amino]benzoate
CID 50769961
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
N-(2,5-dimethoxyphenyl)-2-[[5-(2-methylpropyl)-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 50769991
2-[(5-benzyl-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]-N-(4-methylphenyl)acetamide
CID 50770992
N-(3-chloro-4-methylphenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-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 50770990
N-(3,4-difluorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922341
N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922344
N-(4-chlorophenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-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 50770971
2-[(5-benzyl-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]-N-(2,4-difluorophenyl)acetamide
CID 50771031
N-(3-methoxyphenyl)-2-[[5-[(4-methylphenyl)methyl]-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 50743119
4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071496

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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 50770312) is N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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)Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(sc3ncccc32)c1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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 LIJGSYQIOBXJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2S2/c1-11(2)9-27-20(29)18-17(13-4-3-7-24-19(13)31-18)26-21(27)30-10-16(28)25-12-5-6-15(23)14(22)8-12/h3-8,11H,9-10H2,1-2H3,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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 476.99 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-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 50770312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).