methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H24ClNO6S — CID 46303238

About methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46303238) has the molecular formula C28H24ClNO6S and a molecular weight of 538.02 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 46303238
• Molecular Formula: C28H24ClNO6S
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.10
• IUPAC Name: methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)Oc2c(-c3ccccc3Cl)oc3ccccc3c2=O)sc2c1CCCC2
• InChI: InChI=1S/C28H24ClNO6S/c1-15(26(32)30-27-22(28(33)34-2)18-11-5-8-14-21(18)37-27)35-25-23(31)17-10-4-7-13-20(17)36-24(25)16-9-3-6-12-19(16)29/h3-4,6-7,9-10,12-13,15H,5,8,11,14H2,1-2H3,(H,30,32)
• InChIKey: AAALATPXQVXJSJ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46303238) is methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Oc2c(-c3ccccc3Cl)oc3ccccc3c2=O)sc2c1CCCC2.

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

The InChIKey is AAALATPXQVXJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO6S/c1-15(26(32)30-27-22(28(33)34-2)18-11-5-8-14-21(18)37-27)35-25-23(31)17-10-4-7-13-20(17)36-24(25)16-9-3-6-12-19(16)29/h3-4,6-7,9-10,12-13,15H,5,8,11,14H2,1-2H3,(H,30,32).

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

methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 538.02 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46303238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).