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

C24H26N4O2S2 — CID 51469334

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

(3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one (PubChem CID 51469334) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: (3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
• PubChem CID: 51469334
• Molecular Formula: C24H26N4O2S2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.15
• IUPAC Name: (3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
• SMILES: C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc21
• InChI: InChI=1S/C24H26N4O2S2/c1-15-19-12-16(9-10-20(19)25-23(15)30)21(29)14-32-24-27-26-22(13-18-8-5-11-31-18)28(24)17-6-3-2-4-7-17/h5,8-12,15,17H,2-4,6-7,13-14H2,1H3,(H,25,30)/t15-/m1/s1
• InChIKey: YDJDPBDRQMTZPK-OAHLLOKOSA-N
• XLogP: 5.47
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

The IUPAC name of (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) is (3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one.

What is the SMILES notation for (3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

The canonical SMILES for (3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one is C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc21.

What is the InChIKey of (3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

The InChIKey is YDJDPBDRQMTZPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-15-19-12-16(9-10-20(19)25-23(15)30)21(29)14-32-24-27-26-22(13-18-8-5-11-31-18)28(24)17-6-3-2-4-7-17/h5,8-12,15,17H,2-4,6-7,13-14H2,1H3,(H,25,30)/t15-/m1/s1.

What are the key properties of (3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

(3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 466.63 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 51469334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).