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

C31H32N2O6S — CID 4708103

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

ethyl 2-[6,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708103) has the molecular formula C31H32N2O6S and a molecular weight of 560.67 g/mol. Its IUPAC name is ethyl 2-[6,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[6,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708103
• Molecular Formula: C31H32N2O6S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.20
• IUPAC Name: ethyl 2-[6,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)nc1C
• InChI: InChI=1S/C31H32N2O6S/c1-7-37-30(36)28-19(6)32-31(40-28)33-25(20-9-8-10-21(15-20)38-12-11-16(2)3)24-26(34)22-13-17(4)18(5)14-23(22)39-27(24)29(33)35/h8-10,13-16,25H,7,11-12H2,1-6H3
• InChIKey: FLXFQTIWOPQTQY-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708103) is ethyl 2-[6,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[6,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)nc1C.

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

The InChIKey is FLXFQTIWOPQTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6S/c1-7-37-30(36)28-19(6)32-31(40-28)33-25(20-9-8-10-21(15-20)38-12-11-16(2)3)24-26(34)22-13-17(4)18(5)14-23(22)39-27(24)29(33)35/h8-10,13-16,25H,7,11-12H2,1-6H3.

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

ethyl 2-[6,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 560.67 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).