12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C24H23N5OS — CID 39343125

IUPAC12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCC(C)Cc1csc2c1c1nc(-c3cccnc3)nn1c(=O)n2CCc1ccccc1
InChIInChI=1S/C24H23N5OS/c1-16(2)13-19-15-31-23-20(19)22-26-21(18-9-6-11-25-14-18)27-29(22)24(30)28(23)12-10-17-7-4-3-5-8-17/h3-9,11,14-16H,10,12-13H2,1-2H3
InChIKeyWDOYNXGDKQMMSS-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.61
Rot. Bonds6

About 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 39343125) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

Compound Name12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
PubChem CID39343125
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCC(C)Cc1csc2c1c1nc(-c3cccnc3)nn1c(=O)n2CCc1ccccc1
InChIInChI=1S/C24H23N5OS/c1-16(2)13-19-15-31-23-20(19)22-26-21(18-9-6-11-25-14-18)27-29(22)24(30)28(23)12-10-17-7-4-3-5-8-17/h3-9,11,14-16H,10,12-13H2,1-2H3
InChIKeyWDOYNXGDKQMMSS-UHFFFAOYSA-N
XLogP4.61
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The IUPAC name of 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 39343125) is 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.
What is the SMILES notation for 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The canonical SMILES for 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is CC(C)Cc1csc2c1c1nc(-c3cccnc3)nn1c(=O)n2CCc1ccccc1.
What is the InChIKey of 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The InChIKey is WDOYNXGDKQMMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-16(2)13-19-15-31-23-20(19)22-26-21(18-9-6-11-25-14-18)27-29(22)24(30)28(23)12-10-17-7-4-3-5-8-17/h3-9,11,14-16H,10,12-13H2,1-2H3.
What are the key properties of 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 429.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methylpropyl)-8-(2-phenylethyl)-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 39343125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).