ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate

C31H24N2O6S — CID 4707429

About ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 4707429) has the molecular formula C31H24N2O6S and a molecular weight of 552.61 g/mol. Its IUPAC name is ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 4707429
• Molecular Formula: C31H24N2O6S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.14
• IUPAC Name: ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc(Oc3ccccc3)c2)nc1C
• InChI: InChI=1S/C31H24N2O6S/c1-4-37-30(36)28-18(3)32-31(40-28)33-25(19-9-8-12-21(16-19)38-20-10-6-5-7-11-20)24-26(34)22-15-17(2)13-14-23(22)39-27(24)29(33)35/h5-16,25H,4H2,1-3H3
• InChIKey: MJMMROXGSCQGDS-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate (CID 4707429) is ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc(Oc3ccccc3)c2)nc1C.

What is the InChIKey of ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is MJMMROXGSCQGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O6S/c1-4-37-30(36)28-18(3)32-31(40-28)33-25(19-9-8-12-21(16-19)38-20-10-6-5-7-11-20)24-26(34)22-15-17(2)13-14-23(22)39-27(24)29(33)35/h5-16,25H,4H2,1-3H3.

What are the key properties of ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?

ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 552.61 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4707429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).