methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H23N3O4S2 — CID 7186224

About methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7186224) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7186224
• Molecular Formula: C18H23N3O4S2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.11
• IUPAC Name: methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C
• InChI: InChI=1S/C18H23N3O4S2/c1-9-5-6-10-11(7-9)26-15(14(10)17(24)25-4)20-13(22)8-12-16(23)21(3)18(19-2)27-12/h9,12H,5-8H2,1-4H3,(H,20,22)/b19-18+/t9-,12+/m0/s1
• InChIKey: BUABPVFNCRGLRQ-ZJJMMDCESA-N
• XLogP: 2.55
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7186224) is methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C(=O)N1C.

What is the InChIKey of methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BUABPVFNCRGLRQ-ZJJMMDCESA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-9-5-6-10-11(7-9)26-15(14(10)17(24)25-4)20-13(22)8-12-16(23)21(3)18(19-2)27-12/h9,12H,5-8H2,1-4H3,(H,20,22)/b19-18+/t9-,12+/m0/s1.

What are the key properties of methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-6-methyl-2-[[2-[(5R)-3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7186224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).