propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H31N3O4S — CID 51933073

About propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 51933073) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 51933073
• Molecular Formula: C24H31N3O4S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.20
• IUPAC Name: propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)OC(=O)c1c(NC(=O)CNc2cccc(C(=O)N(C)C)c2)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C24H31N3O4S/c1-14(2)31-24(30)21-18-10-9-15(3)11-19(18)32-22(21)26-20(28)13-25-17-8-6-7-16(12-17)23(29)27(4)5/h6-8,12,14-15,25H,9-11,13H2,1-5H3,(H,26,28)/t15-/m1/s1
• InChIKey: MSDBCVGKHGEFKK-OAHLLOKOSA-N
• XLogP: 4.19
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 51933073) is propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)CNc2cccc(C(=O)N(C)C)c2)sc2c1CC[C@@H](C)C2.

What is the InChIKey of propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is MSDBCVGKHGEFKK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-14(2)31-24(30)21-18-10-9-15(3)11-19(18)32-22(21)26-20(28)13-25-17-8-6-7-16(12-17)23(29)27(4)5/h6-8,12,14-15,25H,9-11,13H2,1-5H3,(H,26,28)/t15-/m1/s1.

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

propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 51933073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).