methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H25NO4S — CID 1038085

About methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1038085) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 1038085
• Molecular Formula: C20H25NO4S
• Molecular Weight: 375.49 g/mol
• Exact Mass: 375.15
• IUPAC Name: methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C20H25NO4S/c1-11-13(8-9-25-11)17(22)21-18-16(19(23)24-5)14-7-6-12(20(2,3)4)10-15(14)26-18/h8-9,12H,6-7,10H2,1-5H3,(H,21,22)/t12-/m1/s1
• InChIKey: DCZSVQUYMQBTNB-GFCCVEGCSA-N
• XLogP: 4.84
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.49
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1038085) is methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CC[C@@H](C(C)(C)C)C2.

What is the InChIKey of methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is DCZSVQUYMQBTNB-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-11-13(8-9-25-11)17(22)21-18-16(19(23)24-5)14-7-6-12(20(2,3)4)10-15(14)26-18/h8-9,12H,6-7,10H2,1-5H3,(H,21,22)/t12-/m1/s1.

What are the key properties of methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1038085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).