ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H31N3O4S — CID 19572098

About ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19572098) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19572098
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: [H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1sc2c(c1C(=O)OCC)CCC(C)C2
• InChI: InChI=1S/C26H31N3O4S/c1-5-29(6-2)17-10-9-16-13-19(23(27)33-20(16)14-17)24(30)28-25-22(26(31)32-7-3)18-11-8-15(4)12-21(18)34-25/h9-10,13-15,27H,5-8,11-12H2,1-4H3,(H,28,30)/b27-23-
• InChIKey: SFRIMSTUNLDXNF-VYIQYICTSA-N
• XLogP: 5.37
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19572098) is ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is [H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1sc2c(c1C(=O)OCC)CCC(C)C2.

What is the InChIKey of ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SFRIMSTUNLDXNF-VYIQYICTSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-5-29(6-2)17-10-9-16-13-19(23(27)33-20(16)14-17)24(30)28-25-22(26(31)32-7-3)18-11-8-15(4)12-21(18)34-25/h9-10,13-15,27H,5-8,11-12H2,1-4H3,(H,28,30)/b27-23-.

What are the key properties of ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 481.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19572098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).