4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole

C23H24N4S3 — CID 28924783

About 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole

4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole (PubChem CID 28924783) has the molecular formula C23H24N4S3 and a molecular weight of 452.67 g/mol. Its IUPAC name is 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
• PubChem CID: 28924783
• Molecular Formula: C23H24N4S3
• Molecular Weight: 452.67 g/mol
• Exact Mass: 452.12
• IUPAC Name: 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
• SMILES: Cc1cccc(-c2nc(CSc3nnc(-c4csc5c4CC[C@H](C)C5)n3C)cs2)c1
• InChI: InChI=1S/C23H24N4S3/c1-14-5-4-6-16(9-14)22-24-17(11-29-22)12-30-23-26-25-21(27(23)3)19-13-28-20-10-15(2)7-8-18(19)20/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3/t15-/m0/s1
• InChIKey: DBLTVSGDOHIHTA-HNNXBMFYSA-N
• XLogP: 6.39
• TPSA: 43.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.67
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

The IUPAC name of 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole (CID 28924783) is 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole.

What is the SMILES notation for 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

The canonical SMILES for 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole is Cc1cccc(-c2nc(CSc3nnc(-c4csc5c4CC[C@H](C)C5)n3C)cs2)c1.

What is the InChIKey of 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

The InChIKey is DBLTVSGDOHIHTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4S3/c1-14-5-4-6-16(9-14)22-24-17(11-29-22)12-30-23-26-25-21(27(23)3)19-13-28-20-10-15(2)7-8-18(19)20/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3/t15-/m0/s1.

What are the key properties of 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole has a molecular weight of 452.67 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 28924783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).