1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H28N2O5S — CID 4707470

IUPAC1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC
InChIInChI=1S/C28H28N2O5S/c1-6-7-12-34-21-11-9-18(14-22(21)33-5)24-23-25(31)19-13-15(2)8-10-20(19)35-26(23)27(32)30(24)28-29-16(3)17(4)36-28/h8-11,13-14,24H,6-7,12H2,1-5H3
InChIKeyGIGCZLHHUGKQPO-UHFFFAOYSA-N
MW504.61 g/mol
LogP6.11
Rot. Bonds7

About 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707470) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4707470
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC
InChIInChI=1S/C28H28N2O5S/c1-6-7-12-34-21-11-9-18(14-22(21)33-5)24-23-25(31)19-13-15(2)8-10-20(19)35-26(23)27(32)30(24)28-29-16(3)17(4)36-28/h8-11,13-14,24H,6-7,12H2,1-5H3
InChIKeyGIGCZLHHUGKQPO-UHFFFAOYSA-N
XLogP6.11
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708024
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
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707877
1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707407
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
1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819370
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707843
ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708302
(1R)-1-(3,4-dimethoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1236620
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4242620
ethyl 2-[1-(3,4-dimethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707424
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707470) is 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC.
What is the InChIKey of 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is GIGCZLHHUGKQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-6-7-12-34-21-11-9-18(14-22(21)33-5)24-23-25(31)19-13-15(2)8-10-20(19)35-26(23)27(32)30(24)28-29-16(3)17(4)36-28/h8-11,13-14,24H,6-7,12H2,1-5H3.
What are the key properties of 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 504.61 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).