[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C28H22N2O5S — CID 16505424

About [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 16505424) has the molecular formula C28H22N2O5S and a molecular weight of 498.56 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
• PubChem CID: 16505424
• Molecular Formula: C28H22N2O5S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.12
• IUPAC Name: [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
• SMILES: Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCC4)cccc2c1=O
• InChI: InChI=1S/C28H22N2O5S/c1-16-24(32)19-11-7-12-20(26(19)35-25(16)17-8-3-2-4-9-17)28(33)34-15-23(31)30-27-21(14-29)18-10-5-6-13-22(18)36-27/h2-4,7-9,11-12H,5-6,10,13,15H2,1H3,(H,30,31)
• InChIKey: HGZUDRHMPQOGCV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 109.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 16505424) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCC4)cccc2c1=O.

What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

The InChIKey is HGZUDRHMPQOGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5S/c1-16-24(32)19-11-7-12-20(26(19)35-25(16)17-8-3-2-4-9-17)28(33)34-15-23(31)30-27-21(14-29)18-10-5-6-13-22(18)36-27/h2-4,7-9,11-12H,5-6,10,13,15H2,1H3,(H,30,31).

What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 16505424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).