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

C25H24N4O2S — CID 2448958

IUPAC(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1occc1-c1nnc(S[C@H](C)C(=O)N2CCCc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-17-21(14-16-31-17)23-26-27-25(29(23)20-11-4-3-5-12-20)32-18(2)24(30)28-15-8-10-19-9-6-7-13-22(19)28/h3-7,9,11-14,16,18H,8,10,15H2,1-2H3/t18-/m1/s1
InChIKeyQEZFCUCPKQSRCD-GOSISDBHSA-N
MW444.56 g/mol
LogP5.30
Rot. Bonds5

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

(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 2448958) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID2448958
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1occc1-c1nnc(S[C@H](C)C(=O)N2CCCc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-17-21(14-16-31-17)23-26-27-25(29(23)20-11-4-3-5-12-20)32-18(2)24(30)28-15-8-10-19-9-6-7-13-22(19)28/h3-7,9,11-14,16,18H,8,10,15H2,1-2H3/t18-/m1/s1
InChIKeyQEZFCUCPKQSRCD-GOSISDBHSA-N
XLogP5.30
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
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N-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811185
(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457116
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 29384568
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18080317
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 2547090
(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40567768
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40967916
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7816610
1-(2,3-dihydroindol-1-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16514043

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 2448958) is (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-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-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1occc1-c1nnc(S[C@H](C)C(=O)N2CCCc3ccccc32)n1-c1ccccc1.
What is the InChIKey of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is QEZFCUCPKQSRCD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-21(14-16-31-17)23-26-27-25(29(23)20-11-4-3-5-12-20)32-18(2)24(30)28-15-8-10-19-9-6-7-13-22(19)28/h3-7,9,11-14,16,18H,8,10,15H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 444.56 g/mol, XLogP of 5.30, 5 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-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 2448958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).