2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide

C22H20N4O2S2 — CID 3516609

IUPAC2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide
SMILESCOc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C)cc4)n3)nc2c1
InChIInChI=1S/C22H20N4O2S2/c1-13-4-6-15(7-5-13)21-25-22(26-30-21)24-19(27)12-29-20-10-14(2)17-9-8-16(28-3)11-18(17)23-20/h4-11H,12H2,1-3H3,(H,24,26,27)
InChIKeyXGKLVNMRDPUOLJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.11
Rot. Bonds6

About 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide

2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide (PubChem CID 3516609) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide
PubChem CID3516609
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide
SMILESCOc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C)cc4)n3)nc2c1
InChIInChI=1S/C22H20N4O2S2/c1-13-4-6-15(7-5-13)21-25-22(26-30-21)24-19(27)12-29-20-10-14(2)17-9-8-16(28-3)11-18(17)23-20/h4-11H,12H2,1-3H3,(H,24,26,27)
InChIKeyXGKLVNMRDPUOLJ-UHFFFAOYSA-N
XLogP5.11
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide?
The IUPAC name of 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide (CID 3516609) is 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide.
What is the SMILES notation for 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide?
The canonical SMILES for 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide is COc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C)cc4)n3)nc2c1.
What is the InChIKey of 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide?
The InChIKey is XGKLVNMRDPUOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-13-4-6-15(7-5-13)21-25-22(26-30-21)24-19(27)12-29-20-10-14(2)17-9-8-16(28-3)11-18(17)23-20/h4-11H,12H2,1-3H3,(H,24,26,27).
What are the key properties of 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide?
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide has a molecular weight of 436.56 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide is sourced from PubChem (CID 3516609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).