[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

C31H27N3O5S — CID 23944039

About [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 23944039) has the molecular formula C31H27N3O5S and a molecular weight of 553.64 g/mol. Its IUPAC name is [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
• PubChem CID: 23944039
• Molecular Formula: C31H27N3O5S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.17
• IUPAC Name: [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
• SMILES: COc1cccc(-c2csc(NC(=O)C(C)OC(=O)c3c(-c4ccc(C)cc4)c4ccccc4c(=O)n3C)n2)c1
• InChI: InChI=1S/C31H27N3O5S/c1-18-12-14-20(15-13-18)26-23-10-5-6-11-24(23)29(36)34(3)27(26)30(37)39-19(2)28(35)33-31-32-25(17-40-31)21-8-7-9-22(16-21)38-4/h5-17,19H,1-4H3,(H,32,33,35)
• InChIKey: ORSFJVXBSIKWDL-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?

The IUPAC name of [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (CID 23944039) is [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.

What is the SMILES notation for [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?

The canonical SMILES for [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is COc1cccc(-c2csc(NC(=O)C(C)OC(=O)c3c(-c4ccc(C)cc4)c4ccccc4c(=O)n3C)n2)c1.

What is the InChIKey of [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?

The InChIKey is ORSFJVXBSIKWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5S/c1-18-12-14-20(15-13-18)26-23-10-5-6-11-24(23)29(36)34(3)27(26)30(37)39-19(2)28(35)33-31-32-25(17-40-31)21-8-7-9-22(16-21)38-4/h5-17,19H,1-4H3,(H,32,33,35).

What are the key properties of [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?

[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23944039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).