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

C30H30N2O7S — CID 4708114

IUPACmethyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC
InChIInChI=1S/C30H30N2O7S/c1-7-11-38-20-10-9-18(14-22(20)37-8-2)24-23-25(33)19-12-15(3)16(4)13-21(19)39-26(23)28(34)32(24)30-31-17(5)27(40-30)29(35)36-6/h9-10,12-14,24H,7-8,11H2,1-6H3
InChIKeyWMPHFVBFBHJNCU-UHFFFAOYSA-N
MW562.64 g/mol
LogP5.90
Rot. Bonds8

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

methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708114) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4708114
Molecular FormulaC30H30N2O7S
Molecular Weight562.64 g/mol
Exact Mass562.18
IUPAC Namemethyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC
InChIInChI=1S/C30H30N2O7S/c1-7-11-38-20-10-9-18(14-22(20)37-8-2)24-23-25(33)19-12-15(3)16(4)13-21(19)39-26(23)28(34)32(24)30-31-17(5)27(40-30)29(35)36-6/h9-10,12-14,24H,7-8,11H2,1-6H3
InChIKeyWMPHFVBFBHJNCU-UHFFFAOYSA-N
XLogP5.90
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708132
methyl 2-[7-bromo-1-(4-ethoxy-3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707663
methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707472
methyl 2-[(1S)-1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40774178
methyl 2-[1-(4-butoxy-3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4525900
prop-2-enyl 2-[1-(4-butoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708028
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-ethoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707950
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
prop-2-enyl 2-[1-(3-ethoxy-4-propoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708389
methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708676
methyl 2-[7-bromo-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707833
prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708166

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708114) is methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC.
What is the InChIKey of methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WMPHFVBFBHJNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-7-11-38-20-10-9-18(14-22(20)37-8-2)24-23-25(33)19-12-15(3)16(4)13-21(19)39-26(23)28(34)32(24)30-31-17(5)27(40-30)29(35)36-6/h9-10,12-14,24H,7-8,11H2,1-6H3.
What are the key properties of methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 562.64 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).