5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C17H14N4OS — CID 23606309

IUPAC5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc2c(n1)sc1c(=O)n(-c3cccc(C)c3C)nnc12
InChIInChI=1S/C17H14N4OS/c1-9-5-4-6-13(11(9)3)21-17(22)15-14(19-20-21)12-8-7-10(2)18-16(12)23-15/h4-8H,1-3H3
InChIKeyNCCYQAZVWGGMIE-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.32
Rot. Bonds1

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

5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 23606309) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID23606309
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc2c(n1)sc1c(=O)n(-c3cccc(C)c3C)nnc12
InChIInChI=1S/C17H14N4OS/c1-9-5-4-6-13(11(9)3)21-17(22)15-14(19-20-21)12-8-7-10(2)18-16(12)23-15/h4-8H,1-3H3
InChIKeyNCCYQAZVWGGMIE-UHFFFAOYSA-N
XLogP3.32
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)phenylmethanone
CID 683024
3-Amino-N-(2,3-dimethylphenyl)-6,7-dihydro-5H-cyclopenta[B]thieno[3,2-E]pyridine-2-carboxamide
CID 612420
3-amino-N-(4-fluorophenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 712295
3-amino-N-(3,4-dimethylphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 798344
6-Phenyl-2-(pyrrolidine-1-carbonyl)thieno(2,3-b)pyridin-3-amine
CID 3726387
3-Amino-N-(2,3-DI-ME-PH)-5,6,7,8-tetrahydrothieno(2,3-B)quinoline-2-carboxamide
CID 615708
3-Amino-N-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[B]thieno[3,2-E]pyridine-2-carboxamide
CID 1023422
(3-Amino-6-methylthieno[2,3-b]pyridin-2-yl)(phenyl)methanone
CID 689408
3-Amino-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide
CID 613528
3-amino-5-oxo-N-(m-tolyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1322520
3-Amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
(3-Amino-4,5,6-trimethylthieno[2,3-b]pyridin-2-yl)(phenyl)methanone
CID 682264

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 23606309) is 5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1ccc2c(n1)sc1c(=O)n(-c3cccc(C)c3C)nnc12.
What is the InChIKey of 5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is NCCYQAZVWGGMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-9-5-4-6-13(11(9)3)21-17(22)15-14(19-20-21)12-8-7-10(2)18-16(12)23-15/h4-8H,1-3H3.
What are the key properties of 5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 322.39 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylphenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 23606309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).