N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide

C25H27N3O3S — CID 17281906

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide (PubChem CID 17281906) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide
• PubChem CID: 17281906
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide
• SMILES: [H]/N=c1\oc2c(OCC)cccc2cc1C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C25H27N3O3S/c1-5-30-19-8-6-7-14-11-17(22(27)31-21(14)19)23(29)28-24-18(13-26)16-10-9-15(25(2,3)4)12-20(16)32-24/h6-8,11,15,27H,5,9-10,12H2,1-4H3,(H,28,29)/b27-22-
• InChIKey: VDYMEQKOZVGYSE-QYQHSDTDSA-N
• XLogP: 5.65
• TPSA: 99.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide?

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide (CID 17281906) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide.

What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide?

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide is [H]/N=c1\oc2c(OCC)cccc2cc1C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2.

What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide?

The InChIKey is VDYMEQKOZVGYSE-QYQHSDTDSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-5-30-19-8-6-7-14-11-17(22(27)31-21(14)19)23(29)28-24-18(13-26)16-10-9-15(25(2,3)4)12-20(16)32-24/h6-8,11,15,27H,5,9-10,12H2,1-4H3,(H,28,29)/b27-22-.

What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide?

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-ethoxy-2-iminochromene-3-carboxamide is sourced from PubChem (CID 17281906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).