2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C21H19N3OS — CID 1228656

IUPAC2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1ccc2cccc(Oc3nc(C)nc4sc5c(c34)CCCC5)c2n1
InChIInChI=1S/C21H19N3OS/c1-12-10-11-14-6-5-8-16(19(14)22-12)25-20-18-15-7-3-4-9-17(15)26-21(18)24-13(2)23-20/h5-6,8,10-11H,3-4,7,9H2,1-2H3
InChIKeyQMPXLLWTBZYTEQ-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.53
Rot. Bonds2

About 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 1228656) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID1228656
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1ccc2cccc(Oc3nc(C)nc4sc5c(c34)CCCC5)c2n1
InChIInChI=1S/C21H19N3OS/c1-12-10-11-14-6-5-8-16(19(14)22-12)25-20-18-15-7-3-4-9-17(15)26-21(18)24-13(2)23-20/h5-6,8,10-11H,3-4,7,9H2,1-2H3
InChIKeyQMPXLLWTBZYTEQ-UHFFFAOYSA-N
XLogP5.53
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 1228656) is 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1ccc2cccc(Oc3nc(C)nc4sc5c(c34)CCCC5)c2n1.
What is the InChIKey of 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is QMPXLLWTBZYTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-12-10-11-14-6-5-8-16(19(14)22-12)25-20-18-15-7-3-4-9-17(15)26-21(18)24-13(2)23-20/h5-6,8,10-11H,3-4,7,9H2,1-2H3.
What are the key properties of 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 361.47 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylquinolin-8-yl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 1228656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).