diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C26H33NO7S3 — CID 23914730

About diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23914730) has the molecular formula C26H33NO7S3 and a molecular weight of 567.75 g/mol. Its IUPAC name is diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 23914730
• Molecular Formula: C26H33NO7S3
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.14
• IUPAC Name: diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)C(C)Sc2sc3c(c2C(=O)OCC)CCCCC3)c(C(=O)OCC)c1C
• InChI: InChI=1S/C26H33NO7S3/c1-6-32-23(29)18-14(4)20(25(31)34-8-3)37-22(18)27-21(28)15(5)35-26-19(24(30)33-7-2)16-12-10-9-11-13-17(16)36-26/h15H,6-13H2,1-5H3,(H,27,28)
• InChIKey: RCARUWQELCCBAB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 23914730) is diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2sc3c(c2C(=O)OCC)CCCCC3)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is RCARUWQELCCBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO7S3/c1-6-32-23(29)18-14(4)20(25(31)34-8-3)37-22(18)27-21(28)15(5)35-26-19(24(30)33-7-2)16-12-10-9-11-13-17(16)36-26/h15H,6-13H2,1-5H3,(H,27,28).

What are the key properties of diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 567.75 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23914730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).