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

C18H14N4O2S2 — CID 50807178

IUPACN-(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
SMILESCSc1cccc(NC(=O)Cn2cnc3c(sc4ncccc43)c2=O)c1
InChIInChI=1S/C18H14N4O2S2/c1-25-12-5-2-4-11(8-12)21-14(23)9-22-10-20-15-13-6-3-7-19-17(13)26-16(15)18(22)24/h2-8,10H,9H2,1H3,(H,21,23)
InChIKeyMTEUGOOWLIGGSS-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.37
Rot. Bonds4

About 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

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 (PubChem CID 50807178) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID50807178
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC NameN-(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
SMILESCSc1cccc(NC(=O)Cn2cnc3c(sc4ncccc43)c2=O)c1
InChIInChI=1S/C18H14N4O2S2/c1-25-12-5-2-4-11(8-12)21-14(23)9-22-10-20-15-13-6-3-7-19-17(13)26-16(15)18(22)24/h2-8,10H,9H2,1H3,(H,21,23)
InChIKeyMTEUGOOWLIGGSS-UHFFFAOYSA-N
XLogP3.37
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-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 50833888
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
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-(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-(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-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 30849647
N-(3-methylsulfanylphenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785150
2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 27540196
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
N-(3-acetylphenyl)-2-(4-ethyl-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 50833996

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1cccc(NC(=O)Cn2cnc3c(sc4ncccc43)c2=O)c1.
What is the InChIKey of 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?
The InChIKey is MTEUGOOWLIGGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-25-12-5-2-4-11(8-12)21-14(23)9-22-10-20-15-13-6-3-7-19-17(13)26-16(15)18(22)24/h2-8,10H,9H2,1H3,(H,21,23).
What are the key properties of 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?
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 has a molecular weight of 382.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50807178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).