methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H29NO6S — CID 19180446

About methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19180446) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19180446
• Molecular Formula: C26H29NO6S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.17
• IUPAC Name: methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C26H29NO6S/c1-14-10-22(29)33-19-12-16(7-9-17(14)19)32-13-21(28)27-24-23(25(30)31-5)18-8-6-15(26(2,3)4)11-20(18)34-24/h7,9-10,12,15H,6,8,11,13H2,1-5H3,(H,27,28)
• InChIKey: ONUMXSCRJSGORK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19180446) is methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ONUMXSCRJSGORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-14-10-22(29)33-19-12-16(7-9-17(14)19)32-13-21(28)27-24-23(25(30)31-5)18-8-6-15(26(2,3)4)11-20(18)34-24/h7,9-10,12,15H,6,8,11,13H2,1-5H3,(H,27,28).

What are the key properties of methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-tert-butyl-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19180446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).