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

C22H15ClN4O2S2 — CID 53039180

IUPACN-(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
SMILESCc1ccc(NC(=O)Cn2cnc3c(sc4nc(-c5cccs5)ccc43)c2=O)c(Cl)c1
InChIInChI=1S/C22H15ClN4O2S2/c1-12-4-6-15(14(23)9-12)25-18(28)10-27-11-24-19-13-5-7-16(17-3-2-8-30-17)26-21(13)31-20(19)22(27)29/h2-9,11H,10H2,1H3,(H,25,28)
InChIKeyOUAOSMXMJIODQC-UHFFFAOYSA-N
MW466.98 g/mol
LogP5.34
Rot. Bonds4

About 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

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 (PubChem CID 53039180) has the molecular formula C22H15ClN4O2S2 and a molecular weight of 466.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53039180
Molecular FormulaC22H15ClN4O2S2
Molecular Weight466.98 g/mol
Exact Mass466.03
IUPAC NameN-(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
SMILESCc1ccc(NC(=O)Cn2cnc3c(sc4nc(-c5cccs5)ccc43)c2=O)c(Cl)c1
InChIInChI=1S/C22H15ClN4O2S2/c1-12-4-6-15(14(23)9-12)25-18(28)10-27-11-24-19-13-5-7-16(17-3-2-8-30-17)26-21(13)31-20(19)22(27)29/h2-9,11H,10H2,1H3,(H,25,28)
InChIKeyOUAOSMXMJIODQC-UHFFFAOYSA-N
XLogP5.34
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.98
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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]-N-(4-methylphenyl)acetamide
CID 50833192
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
N-[[(2R)-oxolan-2-yl]methyl]-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 92883486
N-(3-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 50833234
N-(2-ethoxyphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833864
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-11-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 83278731
N-(2-chloro-4-methylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 7874794
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-(3-bromophenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833835
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide
CID 50774077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)Cn2cnc3c(sc4nc(-c5cccs5)ccc43)c2=O)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is OUAOSMXMJIODQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2S2/c1-12-4-6-15(14(23)9-12)25-18(28)10-27-11-24-19-13-5-7-16(17-3-2-8-30-17)26-21(13)31-20(19)22(27)29/h2-9,11H,10H2,1H3,(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 466.98 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53039180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).