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

C26H28N2O4S3 — CID 18911094

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

ethyl 6-methyl-2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18911094) has the molecular formula C26H28N2O4S3 and a molecular weight of 528.72 g/mol. Its IUPAC name is ethyl 6-methyl-2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18911094
• Molecular Formula: C26H28N2O4S3
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.12
• IUPAC Name: ethyl 6-methyl-2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccs3)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C26H28N2O4S3/c1-4-32-26(31)22-19-11-10-15(2)13-21(19)35-25(22)28-23(29)16(3)34-18-8-5-7-17(14-18)27-24(30)20-9-6-12-33-20/h5-9,12,14-16H,4,10-11,13H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: WPJUJAPDQDPUKM-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-methyl-2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18911094) is ethyl 6-methyl-2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 6-methyl-2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccs3)c2)sc2c1CCC(C)C2.

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

The InChIKey is WPJUJAPDQDPUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S3/c1-4-32-26(31)22-19-11-10-15(2)13-21(19)35-25(22)28-23(29)16(3)34-18-8-5-7-17(14-18)27-24(30)20-9-6-12-33-20/h5-9,12,14-16H,4,10-11,13H2,1-3H3,(H,27,30)(H,28,29).

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

ethyl 6-methyl-2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 528.72 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18911094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).