(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C18H18N4O2S — CID 7816610

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H18N4O2S/c1-12(17(23)22-10-9-13-6-3-4-7-14(13)22)25-18-20-19-16(21(18)2)15-8-5-11-24-15/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyAWTNQFSXQOMCBH-LBPRGKRZSA-N
MW354.44 g/mol
LogP3.14
Rot. Bonds4

About (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7816610) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7816610
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H18N4O2S/c1-12(17(23)22-10-9-13-6-3-4-7-14(13)22)25-18-20-19-16(21(18)2)15-8-5-11-24-15/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyAWTNQFSXQOMCBH-LBPRGKRZSA-N
XLogP3.14
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 40858470
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7556506
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7284149
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]oxy]propan-1-one
CID 41132042
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40585953
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7300208
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8889345
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1165905
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7299131
4-[(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8889349
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41143114

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (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) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)N1CCc2ccccc21.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is AWTNQFSXQOMCBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12(17(23)22-10-9-13-6-3-4-7-14(13)22)25-18-20-19-16(21(18)2)15-8-5-11-24-15/h3-8,11-12H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 354.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7816610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).