(3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one

C26H24N4O2S2 — CID 51531264

IUPAC(3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESC[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3CCc3ccccc3)cc21
InChIInChI=1S/C26H24N4O2S2/c1-17-21-14-19(9-10-22(21)27-25(17)32)23(31)16-34-26-29-28-24(15-20-8-5-13-33-20)30(26)12-11-18-6-3-2-4-7-18/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,27,32)/t17-/m1/s1
InChIKeyBFQNMLXLGMQRBY-QGZVFWFLSA-N
MW488.64 g/mol
LogP5.20
Rot. Bonds9

About (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one

(3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one (PubChem CID 51531264) has the molecular formula C26H24N4O2S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
PubChem CID51531264
Molecular FormulaC26H24N4O2S2
Molecular Weight488.64 g/mol
Exact Mass488.13
IUPAC Name(3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESC[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3CCc3ccccc3)cc21
InChIInChI=1S/C26H24N4O2S2/c1-17-21-14-19(9-10-22(21)27-25(17)32)23(31)16-34-26-29-28-24(15-20-8-5-13-33-20)30(26)12-11-18-6-3-2-4-7-18/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,27,32)/t17-/m1/s1
InChIKeyBFQNMLXLGMQRBY-QGZVFWFLSA-N
XLogP5.20
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one with MolForge

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Related Compounds

(3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
CID 51469334
(3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
CID 25341274
1-(5-chlorothiophen-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2119434
(3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
CID 41036971
N-(2-phenylethyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2433906
N'-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25476646
(3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
CID 27829947
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2077609
N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2376355
N-(furan-2-ylmethyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2439250
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 16508218
(2S)-N-cyclopropyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7634272

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one (CID 51531264) is (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one is C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3CCc3ccccc3)cc21.
What is the InChIKey of (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The InChIKey is BFQNMLXLGMQRBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24N4O2S2/c1-17-21-14-19(9-10-22(21)27-25(17)32)23(31)16-34-26-29-28-24(15-20-8-5-13-33-20)30(26)12-11-18-6-3-2-4-7-18/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,27,32)/t17-/m1/s1.
What are the key properties of (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
(3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one has a molecular weight of 488.64 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-5-[2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 51531264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).