[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

C₁₈H₁₈N₂O₃S₂ — CID 3916553

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 3916553) has the molecular formula C₁₈H₁₈N₂O₃S₂ and a molecular weight of 374.49 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
• PubChem CID: 3916553
• Molecular Formula: C₁₈H₁₈N₂O₃S₂
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.08
• IUPAC Name: [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
• SMILES: Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)s1
• InChI: InChI=1S/C18H18N2O3S2/c1-11-7-8-15(24-11)18(22)23-10-16(21)20-17-13(9-19)12-5-3-2-4-6-14(12)25-17/h7-8H,2-6,10H2,1H3,(H,20,21)
• InChIKey: ZOMYQRKBKWCSHS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?

The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 3916553) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.

What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?

The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)s1.

What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?

The InChIKey is ZOMYQRKBKWCSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-11-7-8-15(24-11)18(22)23-10-16(21)20-17-13(9-19)12-5-3-2-4-6-14(12)25-17/h7-8H,2-6,10H2,1H3,(H,20,21).

What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 374.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 3916553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3916553 — identifiers, structure, computed properties (public domain)

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