5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C17H21N3OS — CID 136816214

IUPAC5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1Cc1csc(C)c1
InChIInChI=1S/C17H21N3OS/c1-10-5-12(9-22-10)8-20-13-3-4-14(20)7-16-15(6-13)17(21)19-11(2)18-16/h5,9,13-14H,3-4,6-8H2,1-2H3,(H,18,19,21)
InChIKeyXORPINNMBOVNPX-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.58
Rot. Bonds2

About 5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136816214) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136816214
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1Cc1csc(C)c1
InChIInChI=1S/C17H21N3OS/c1-10-5-12(9-22-10)8-20-13-3-4-14(20)7-16-15(6-13)17(21)19-11(2)18-16/h5,9,13-14H,3-4,6-8H2,1-2H3,(H,18,19,21)
InChIKeyXORPINNMBOVNPX-UHFFFAOYSA-N
XLogP2.58
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of 5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136816214) is 5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for 5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for 5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is Cc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1Cc1csc(C)c1.
What is the InChIKey of 5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is XORPINNMBOVNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-10-5-12(9-22-10)8-20-13-3-4-14(20)7-16-15(6-13)17(21)19-11(2)18-16/h5,9,13-14H,3-4,6-8H2,1-2H3,(H,18,19,21).
What are the key properties of 5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 315.44 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136816214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).