2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone

C24H22N4O4S2 — CID 18775135

IUPAC2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone
SMILESCC1Cc2cc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C24H22N4O4S2/c1-16-13-18-14-17(10-11-20(18)28(16)34(2,30)31)21(29)15-33-24-26-25-23(22-9-6-12-32-22)27(24)19-7-4-3-5-8-19/h3-12,14,16H,13,15H2,1-2H3
InChIKeyGSJBCOVOKQXBRX-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.21
Rot. Bonds7

About 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone (PubChem CID 18775135) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone
PubChem CID18775135
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone
SMILESCC1Cc2cc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C24H22N4O4S2/c1-16-13-18-14-17(10-11-20(18)28(16)34(2,30)31)21(29)15-33-24-26-25-23(22-9-6-12-32-22)27(24)19-7-4-3-5-8-19/h3-12,14,16H,13,15H2,1-2H3
InChIKeyGSJBCOVOKQXBRX-UHFFFAOYSA-N
XLogP4.21
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone (CID 18775135) is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone is CC1Cc2cc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)ccc2N1S(C)(=O)=O.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The InChIKey is GSJBCOVOKQXBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-16-13-18-14-17(10-11-20(18)28(16)34(2,30)31)21(29)15-33-24-26-25-23(22-9-6-12-32-22)27(24)19-7-4-3-5-8-19/h3-12,14,16H,13,15H2,1-2H3.
What are the key properties of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone has a molecular weight of 494.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethanone is sourced from PubChem (CID 18775135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).