methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H36N2O4S2 — CID 18911619

About methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18911619) has the molecular formula C31H36N2O4S2 and a molecular weight of 564.77 g/mol. Its IUPAC name is methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18911619
• Molecular Formula: C31H36N2O4S2
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.21
• IUPAC Name: methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)CC(C)(C)C)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C31H36N2O4S2/c1-19(38-23-13-9-12-22(17-23)32-26(34)18-31(2,3)4)28(35)33-29-27(30(36)37-5)24-15-14-21(16-25(24)39-29)20-10-7-6-8-11-20/h6-13,17,19,21H,14-16,18H2,1-5H3,(H,32,34)(H,33,35)
• InChIKey: GLRAUPNNQXSBLD-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18911619) is methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)CC(C)(C)C)c2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is GLRAUPNNQXSBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4S2/c1-19(38-23-13-9-12-22(17-23)32-26(34)18-31(2,3)4)28(35)33-29-27(30(36)37-5)24-15-14-21(16-25(24)39-29)20-10-7-6-8-11-20/h6-13,17,19,21H,14-16,18H2,1-5H3,(H,32,34)(H,33,35).

What are the key properties of methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 564.77 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18911619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).