3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile

C23H22N4O3S — CID 176501245

IUPAC3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile
SMILESCN1CC(=O)N(CC2CC2)c2sc3c(c2C1=O)CCN(C(=O)c1cccc(C#N)c1)C3
InChIInChI=1S/C23H22N4O3S/c1-25-13-19(28)27(11-14-5-6-14)23-20(22(25)30)17-7-8-26(12-18(17)31-23)21(29)16-4-2-3-15(9-16)10-24/h2-4,9,14H,5-8,11-13H2,1H3
InChIKeyWEASYFQZLMPKJT-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.65
Rot. Bonds3

About 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile

3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile (PubChem CID 176501245) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile
PubChem CID176501245
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile
SMILESCN1CC(=O)N(CC2CC2)c2sc3c(c2C1=O)CCN(C(=O)c1cccc(C#N)c1)C3
InChIInChI=1S/C23H22N4O3S/c1-25-13-19(28)27(11-14-5-6-14)23-20(22(25)30)17-7-8-26(12-18(17)31-23)21(29)16-4-2-3-15(9-16)10-24/h2-4,9,14H,5-8,11-13H2,1H3
InChIKeyWEASYFQZLMPKJT-UHFFFAOYSA-N
XLogP2.65
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile with MolForge

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Related Compounds

10-(cyclopropylmethyl)-5-(2-hydroxybenzoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176506892
10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 175643933
10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176507010
3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile
CID 97463815
5-(2-ethylbutanoyl)-10-(2-hydroxyethyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176502628
5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176506156
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
CID 131639100
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
CID 95289850
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697

Frequently Asked Questions

What is the IUPAC name of 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile?
The IUPAC name of 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile (CID 176501245) is 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile is CN1CC(=O)N(CC2CC2)c2sc3c(c2C1=O)CCN(C(=O)c1cccc(C#N)c1)C3.
What is the InChIKey of 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile?
The InChIKey is WEASYFQZLMPKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-25-13-19(28)27(11-14-5-6-14)23-20(22(25)30)17-7-8-26(12-18(17)31-23)21(29)16-4-2-3-15(9-16)10-24/h2-4,9,14H,5-8,11-13H2,1H3.
What are the key properties of 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile?
3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile has a molecular weight of 434.52 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile is sourced from PubChem (CID 176501245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).