methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C30H30N2O6S — CID 4708096

About methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708096) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708096
• Molecular Formula: C30H30N2O6S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.18
• IUPAC Name: methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1
• InChI: InChI=1S/C30H30N2O6S/c1-6-7-8-12-37-20-11-9-10-19(15-20)24-23-25(33)21-13-16(2)17(3)14-22(21)38-26(23)28(34)32(24)30-31-18(4)27(39-30)29(35)36-5/h9-11,13-15,24H,6-8,12H2,1-5H3
• InChIKey: HSBRWVAEDVDOEE-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708096) is methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1.

What is the InChIKey of methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is HSBRWVAEDVDOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-6-7-8-12-37-20-11-9-10-19(15-20)24-23-25(33)21-13-16(2)17(3)14-22(21)38-26(23)28(34)32(24)30-31-18(4)27(39-30)29(35)36-5/h9-11,13-15,24H,6-8,12H2,1-5H3.

What are the key properties of methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).