(7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone

C17H15N3OS — CID 13301021

IUPAC(7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone
SMILESCSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCC2
InChIInChI=1S/C17H15N3OS/c1-22-16-12-8-5-9-14(12)20-10-13(18-17(20)19-16)15(21)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyVMTWSAUQINTQKM-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.17
Rot. Bonds3

About (7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone

(7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone (PubChem CID 13301021) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is (7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone.

Molecular Properties

Compound Name(7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone
PubChem CID13301021
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name(7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone
SMILESCSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCC2
InChIInChI=1S/C17H15N3OS/c1-22-16-12-8-5-9-14(12)20-10-13(18-17(20)19-16)15(21)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyVMTWSAUQINTQKM-UHFFFAOYSA-N
XLogP3.17
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-Ethyl-5-methyl-7-(methylthio)imidazo[1,2-a]pyrimidin-2-yl]phenylmethanone
CID 10041142
(5-Methylsulfanyl-6,7,8,9-tetrahydroimidazo[1,2-a]quinazolin-2-yl)-phenylmethanone
CID 13301027
(5-Methyl-7-methylsulfanylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone
CID 13301035
(7-Methylsulfanyl-5-propylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone
CID 13301036
(5-Methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone
CID 13301162
(5-Ethyl-7-methylsulfanyl-6-propylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone
CID 13301164
(2-Methylimidazo[1,2-a]pyridin-3-yl)(phenyl)methanone
CID 2998403
2-(3-Methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-phenyl-ethanone
CID 655285
(2,8-Dimethylimidazo[1,2-a]pyridin-3-yl)-phenylmethanone;hydrochloride
CID 9550101
(8-Methyl-5-methylsulfanyl-6,7,8,9-tetrahydroimidazo[1,2-a]quinazolin-2-yl)-phenylmethanone
CID 13301032
Imidazo[2,1-b][1,3]benzothiazol-2-yl(phenyl)methanone
CID 14067627
(8-Methylsulfanyl-11-thia-2,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)-phenylmethanone
CID 14067659

Frequently Asked Questions

What is the IUPAC name of (7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone?
The IUPAC name of (7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone (CID 13301021) is (7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone.
What is the SMILES notation for (7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone?
The canonical SMILES for (7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone is CSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCC2.
What is the InChIKey of (7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone?
The InChIKey is VMTWSAUQINTQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-22-16-12-8-5-9-14(12)20-10-13(18-17(20)19-16)15(21)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of (7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone?
(7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone has a molecular weight of 309.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylsulfanyl-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)-phenylmethanone is sourced from PubChem (CID 13301021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).