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

C28H26N2O6S — CID 3664882

IUPACmethyl 2-[3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1
InChIInChI=1S/C28H26N2O6S/c1-4-5-8-14-35-18-11-9-10-17(15-18)22-21-23(31)19-12-6-7-13-20(19)36-24(21)26(32)30(22)28-29-16(2)25(37-28)27(33)34-3/h6-7,9-13,15,22H,4-5,8,14H2,1-3H3
InChIKeyDYABWUGOEUBAFH-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.66
Rot. Bonds8

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

methyl 2-[3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3664882) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is methyl 2-[3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3664882
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Namemethyl 2-[3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1
InChIInChI=1S/C28H26N2O6S/c1-4-5-8-14-35-18-11-9-10-17(15-18)22-21-23(31)19-12-6-7-13-20(19)36-24(21)26(32)30(22)28-29-16(2)25(37-28)27(33)34-3/h6-7,9-13,15,22H,4-5,8,14H2,1-3H3
InChIKeyDYABWUGOEUBAFH-UHFFFAOYSA-N
XLogP5.66
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
CID 4707524
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
methyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4525897
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
ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3673766
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503711
methyl 2-[1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4503910
prop-2-enyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3411690
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
1-(3-pentoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3577704
(1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27308485
ethyl 2-[(1S)-1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1292978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[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-[3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3664882) is methyl 2-[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-[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-[3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1.
What is the InChIKey of methyl 2-[3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DYABWUGOEUBAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-4-5-8-14-35-18-11-9-10-17(15-18)22-21-23(31)19-12-6-7-13-20(19)36-24(21)26(32)30(22)28-29-16(2)25(37-28)27(33)34-3/h6-7,9-13,15,22H,4-5,8,14H2,1-3H3.
What are the key properties of methyl 2-[3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[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 518.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[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 3664882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).