[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate

C26H22N2O4S — CID 4682413

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 4682413) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
• PubChem CID: 4682413
• Molecular Formula: C26H22N2O4S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.13
• IUPAC Name: [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
• SMILES: N#Cc1c(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2
• InChI: InChI=1S/C26H22N2O4S/c27-14-19-16-8-2-1-3-13-22(16)33-25(19)28-23(29)15-31-26(30)24-17-9-4-6-11-20(17)32-21-12-7-5-10-18(21)24/h4-7,9-12,24H,1-3,8,13,15H2,(H,28,29)
• InChIKey: UXIRXNZOWBFIQA-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.31
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] 9H-xanthene-9-carboxylate?

The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 4682413) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate.

What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?

The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate is N#Cc1c(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2.

What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?

The InChIKey is UXIRXNZOWBFIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c27-14-19-16-8-2-1-3-13-22(16)33-25(19)28-23(29)15-31-26(30)24-17-9-4-6-11-20(17)32-21-12-7-5-10-18(21)24/h4-7,9-12,24H,1-3,8,13,15H2,(H,28,29).

What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate?

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 5.31, 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] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 4682413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).