(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

C15H17N3OS2 — CID 29248826

IUPAC(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1nnc(S[C@@H](C)C(=O)N2CCCc3ccccc32)s1
InChIInChI=1S/C15H17N3OS2/c1-10(20-15-17-16-11(2)21-15)14(19)18-9-5-7-12-6-3-4-8-13(12)18/h3-4,6,8,10H,5,7,9H2,1-2H3/t10-/m0/s1
InChIKeyRULNQFPHXWYQQU-JTQLQIEISA-N
MW319.46 g/mol
LogP3.31
Rot. Bonds3

About (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 29248826) has the molecular formula C15H17N3OS2 and a molecular weight of 319.46 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
PubChem CID29248826
Molecular FormulaC15H17N3OS2
Molecular Weight319.46 g/mol
Exact Mass319.08
IUPAC Name(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
SMILESCc1nnc(S[C@@H](C)C(=O)N2CCCc3ccccc32)s1
InChIInChI=1S/C15H17N3OS2/c1-10(20-15-17-16-11(2)21-15)14(19)18-9-5-7-12-6-3-4-8-13(12)18/h3-4,6,8,10H,5,7,9H2,1-2H3/t10-/m0/s1
InChIKeyRULNQFPHXWYQQU-JTQLQIEISA-N
XLogP3.31
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 42901832
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819311
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42886374
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754274
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17448087
1-(2,3-dihydroindol-1-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 51210004
N-cyclopropyl-N-[5-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 46516828
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 2675955
ethyl 2-[2-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2491476
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819296
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42972144

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (CID 29248826) is (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is Cc1nnc(S[C@@H](C)C(=O)N2CCCc3ccccc32)s1.
What is the InChIKey of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is RULNQFPHXWYQQU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-10(20-15-17-16-11(2)21-15)14(19)18-9-5-7-12-6-3-4-8-13(12)18/h3-4,6,8,10H,5,7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 319.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 29248826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).