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

C29H28N2O6S — CID 3673766

IUPACethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
InChIInChI=1S/C29H28N2O6S/c1-4-6-9-16-36-19-14-12-18(13-15-19)23-22-24(32)20-10-7-8-11-21(20)37-25(22)27(33)31(23)29-30-17(3)26(38-29)28(34)35-5-2/h7-8,10-15,23H,4-6,9,16H2,1-3H3
InChIKeyZIARUPVINHFCPZ-UHFFFAOYSA-N
MW532.62 g/mol
LogP6.05
Rot. Bonds9

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

ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3673766) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3673766
Molecular FormulaC29H28N2O6S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Nameethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
InChIInChI=1S/C29H28N2O6S/c1-4-6-9-16-36-19-14-12-18(13-15-19)23-22-24(32)20-10-7-8-11-21(20)37-25(22)27(33)31(23)29-30-17(3)26(38-29)28(34)35-5-2/h7-8,10-15,23H,4-6,9,16H2,1-3H3
InChIKeyZIARUPVINHFCPZ-UHFFFAOYSA-N
XLogP6.05
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503711
ethyl 2-[(1S)-1-(4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1236927
ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708150
ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708424
ethyl 4-methyl-2-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
CID 2144224
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
ethyl 2-[(1R)-1-(4-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2144238
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
ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4504095
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-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1303213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1.
What is the InChIKey of ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZIARUPVINHFCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-4-6-9-16-36-19-14-12-18(13-15-19)23-22-24(32)20-10-7-8-11-21(20)37-25(22)27(33)31(23)29-30-17(3)26(38-29)28(34)35-5-2/h7-8,10-15,23H,4-6,9,16H2,1-3H3.
What are the key properties of ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3673766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).