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

C31H24N2O6S — CID 4707518

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

methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 4707518) has the molecular formula C31H24N2O6S and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 4707518
• Molecular Formula: C31H24N2O6S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.14
• IUPAC Name: methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc(OCc3ccccc3)c2)nc1C
• InChI: InChI=1S/C31H24N2O6S/c1-17-12-13-23-22(14-17)26(34)24-25(20-10-7-11-21(15-20)38-16-19-8-5-4-6-9-19)33(29(35)27(24)39-23)31-32-18(2)28(40-31)30(36)37-3/h4-15,25H,16H2,1-3H3
• InChIKey: ZXCUPGLZHXKIHM-UHFFFAOYSA-N
• XLogP: 5.98
• 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	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate (CID 4707518) is methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc(OCc3ccccc3)c2)nc1C.

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

The InChIKey is ZXCUPGLZHXKIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O6S/c1-17-12-13-23-22(14-17)26(34)24-25(20-10-7-11-21(15-20)38-16-19-8-5-4-6-9-19)33(29(35)27(24)39-23)31-32-18(2)28(40-31)30(36)37-3/h4-15,25H,16H2,1-3H3.

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

methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 552.61 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4707518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).