2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C25H23N3OS2 — CID 40875417

IUPAC2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23N3OS2/c1-16-9-11-18(12-10-16)22-14-21(23-8-5-13-30-23)27-28(22)24(29)15-31-25-17(2)26-20-7-4-3-6-19(20)25/h3-13,22,26H,14-15H2,1-2H3/t22-/m1/s1
InChIKeyOZVHPABLVUZCED-JOCHJYFZSA-N
MW445.61 g/mol
LogP6.32
Rot. Bonds5

About 2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 40875417) has the molecular formula C25H23N3OS2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID40875417
Molecular FormulaC25H23N3OS2
Molecular Weight445.61 g/mol
Exact Mass445.13
IUPAC Name2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23N3OS2/c1-16-9-11-18(12-10-16)22-14-21(23-8-5-13-30-23)27-28(22)24(29)15-31-25-17(2)26-20-7-4-3-6-19(20)25/h3-13,22,26H,14-15H2,1-2H3/t22-/m1/s1
InChIKeyOZVHPABLVUZCED-JOCHJYFZSA-N
XLogP6.32
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41092869
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555
2-(1H-indol-3-ylsulfonyl)-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41061369
2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41049014
2-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135890308
4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7390141
1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
CID 4582695
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060629
8-methyl-2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 16805989
1-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 1234416
N-methyl-N-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 51067508

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 40875417) is 2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OZVHPABLVUZCED-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3OS2/c1-16-9-11-18(12-10-16)22-14-21(23-8-5-13-30-23)27-28(22)24(29)15-31-25-17(2)26-20-7-4-3-6-19(20)25/h3-13,22,26H,14-15H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 445.61 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 40875417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).