(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C24H28N4O2S — CID 2090102

IUPAC(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOCCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1cccc(C)c1
InChIInChI=1S/C24H28N4O2S/c1-17-8-6-10-20(16-17)22-25-26-24(28(22)14-15-30-3)31-18(2)23(29)27-13-7-11-19-9-4-5-12-21(19)27/h4-6,8-10,12,16,18H,7,11,13-15H2,1-3H3/t18-/m1/s1
InChIKeyOGXYVXSCJXLIGP-GOSISDBHSA-N
MW436.58 g/mol
LogP4.36
Rot. Bonds7

About (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 2090102) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID2090102
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOCCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1cccc(C)c1
InChIInChI=1S/C24H28N4O2S/c1-17-8-6-10-20(16-17)22-25-26-24(28(22)14-15-30-3)31-18(2)23(29)27-13-7-11-19-9-4-5-12-21(19)27/h4-6,8-10,12,16,18H,7,11,13-15H2,1-3H3/t18-/m1/s1
InChIKeyOGXYVXSCJXLIGP-GOSISDBHSA-N
XLogP4.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
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N-cyclopentyl-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969468
1-(2,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
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CID 3212545
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CID 18284768
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CID 51698469
N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7235205
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 29248826
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 18079099
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one
CID 40973898
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1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16513628

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 2090102) is (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is COCCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1cccc(C)c1.
What is the InChIKey of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is OGXYVXSCJXLIGP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-8-6-10-20(16-17)22-25-26-24(28(22)14-15-30-3)31-18(2)23(29)27-13-7-11-19-9-4-5-12-21(19)27/h4-6,8-10,12,16,18H,7,11,13-15H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 436.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 2090102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).