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

C30H29NO7S — CID 5097069

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

ethyl 6-methyl-2-[[2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5097069) has the molecular formula C30H29NO7S and a molecular weight of 547.63 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-[[2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5097069
• Molecular Formula: C30H29NO7S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.17
• IUPAC Name: ethyl 6-methyl-2-[[2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C)cc4)coc3c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C30H29NO7S/c1-4-35-30(34)27-22-11-7-18(3)13-25(22)39-29(27)31-26(32)16-36-20-10-12-21-23(14-20)37-15-24(28(21)33)38-19-8-5-17(2)6-9-19/h5-6,8-10,12,14-15,18H,4,7,11,13,16H2,1-3H3,(H,31,32)
• InChIKey: PHHMOILXHKPMCH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 6-methyl-2-[[2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5097069) is ethyl 6-methyl-2-[[2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 6-methyl-2-[[2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C)cc4)coc3c2)sc2c1CCC(C)C2.

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

The InChIKey is PHHMOILXHKPMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO7S/c1-4-35-30(34)27-22-11-7-18(3)13-25(22)39-29(27)31-26(32)16-36-20-10-12-21-23(14-20)37-15-24(28(21)33)38-19-8-5-17(2)6-9-19/h5-6,8-10,12,14-15,18H,4,7,11,13,16H2,1-3H3,(H,31,32).

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

ethyl 6-methyl-2-[[2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-[[2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5097069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).