[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H22N2O2S2 — CID 2552631

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2552631) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 2552631
• Molecular Formula: C21H22N2O2S2
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.11
• IUPAC Name: [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: Cc1ccc(Nc2nc(COC(=O)c3cc4c(s3)CC[C@H](C)C4)cs2)cc1
• InChI: InChI=1S/C21H22N2O2S2/c1-13-3-6-16(7-4-13)22-21-23-17(12-26-21)11-25-20(24)19-10-15-9-14(2)5-8-18(15)27-19/h3-4,6-7,10,12,14H,5,8-9,11H2,1-2H3,(H,22,23)/t14-/m0/s1
• InChIKey: GXKPQPPBTQUYLQ-AWEZNQCLSA-N
• XLogP: 5.74
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2552631) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1ccc(Nc2nc(COC(=O)c3cc4c(s3)CC[C@H](C)C4)cs2)cc1.

What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is GXKPQPPBTQUYLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-13-3-6-16(7-4-13)22-21-23-17(12-26-21)11-25-20(24)19-10-15-9-14(2)5-8-18(15)27-19/h3-4,6-7,10,12,14H,5,8-9,11H2,1-2H3,(H,22,23)/t14-/m0/s1.

What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2552631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).