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

C17H10ClFN4O2S — CID 42585132

IUPACN-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
SMILESO=C(Cn1cnc2c(sc3ncccc32)c1=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H10ClFN4O2S/c18-11-6-9(19)3-4-12(11)22-13(24)7-23-8-21-14-10-2-1-5-20-16(10)26-15(14)17(23)25/h1-6,8H,7H2,(H,22,24)
InChIKeyZUYDZLVUBQCAPI-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.44
Rot. Bonds3

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

N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide (PubChem CID 42585132) has the molecular formula C17H10ClFN4O2S and a molecular weight of 388.81 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
PubChem CID42585132
Molecular FormulaC17H10ClFN4O2S
Molecular Weight388.81 g/mol
Exact Mass388.02
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
SMILESO=C(Cn1cnc2c(sc3ncccc32)c1=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H10ClFN4O2S/c18-11-6-9(19)3-4-12(11)22-13(24)7-23-8-21-14-10-2-1-5-20-16(10)26-15(14)17(23)25/h1-6,8H,7H2,(H,22,24)
InChIKeyZUYDZLVUBQCAPI-UHFFFAOYSA-N
XLogP3.44
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 27373049
N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50807174
N-(2,6-dimethylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 27373046
N-(3-bromophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50761013
N-(3-methylsulfanylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50807178
N-(2-chloro-4-methylphenyl)-2-(6-oxo-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 53039180
ethyl 4-[[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetyl]amino]benzoate
CID 50807197
N-(2-chloro-4-fluorophenyl)-2-[7-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499723
ethyl 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 35986447
N-(2-chloro-4-fluorophenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784970
N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide
CID 50833267
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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide (CID 42585132) is N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide is O=C(Cn1cnc2c(sc3ncccc32)c1=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The InChIKey is ZUYDZLVUBQCAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4O2S/c18-11-6-9(19)3-4-12(11)22-13(24)7-23-8-21-14-10-2-1-5-20-16(10)26-15(14)17(23)25/h1-6,8H,7H2,(H,22,24).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide has a molecular weight of 388.81 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide is sourced from PubChem (CID 42585132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).