(6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H27N3O5S2 — CID 2128935

About (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2128935) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2128935
• Molecular Formula: C25H27N3O5S2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.14
• IUPAC Name: (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c2)cc1
• InChI: InChI=1S/C25H27N3O5S2/c1-15-7-12-20-21(13-15)34-25(22(20)23(26)29)27-24(30)16-5-4-6-19(14-16)35(31,32)28(2)17-8-10-18(33-3)11-9-17/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,26,29)(H,27,30)/t15-/m1/s1
• InChIKey: WJTWZOZHTIPICB-OAHLLOKOSA-N
• XLogP: 4.06
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2128935) is (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c2)cc1.

What is the InChIKey of (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is WJTWZOZHTIPICB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-15-7-12-20-21(13-15)34-25(22(20)23(26)29)27-24(30)16-5-4-6-19(14-16)35(31,32)28(2)17-8-10-18(33-3)11-9-17/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,26,29)(H,27,30)/t15-/m1/s1.

What are the key properties of (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2128935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).