11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C14H17N5OS — CID 66496356

IUPAC11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCCCn1ccc2c(c(C)nc3nc(SC)nn32)c1=O
InChIInChI=1S/C14H17N5OS/c1-4-5-7-18-8-6-10-11(12(18)20)9(2)15-13-16-14(21-3)17-19(10)13/h6,8H,4-5,7H2,1-3H3
InChIKeyKQKZWMSXQRMBKV-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.27
Rot. Bonds4

About 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496356) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496356
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCCCn1ccc2c(c(C)nc3nc(SC)nn32)c1=O
InChIInChI=1S/C14H17N5OS/c1-4-5-7-18-8-6-10-11(12(18)20)9(2)15-13-16-14(21-3)17-19(10)13/h6,8H,4-5,7H2,1-3H3
InChIKeyKQKZWMSXQRMBKV-UHFFFAOYSA-N
XLogP2.27
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide
CID 66496258
11-(3-methoxyphenyl)-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496344
8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 82017635
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-indol-1-ylpropyl)acetamide
CID 24644256
butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate
CID 66496430
11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496322
11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56737944
11-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653855
4,8-dimethyl-11-(2-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56922990
11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496444
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 27827443

Frequently Asked Questions

What is the IUPAC name of 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496356) is 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCCCn1ccc2c(c(C)nc3nc(SC)nn32)c1=O.
What is the InChIKey of 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is KQKZWMSXQRMBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-4-5-7-18-8-6-10-11(12(18)20)9(2)15-13-16-14(21-3)17-19(10)13/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 303.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).