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

C22H16N2O5S2 — CID 3360995

IUPACethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C
InChIInChI=1S/C22H16N2O5S2/c1-3-28-21(27)19-11(2)23-22(31-19)24-16(14-9-6-10-30-14)15-17(25)12-7-4-5-8-13(12)29-18(15)20(24)26/h4-10,16H,3H2,1-2H3
InChIKeyNBEQPTZJIRKPPX-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.55
Rot. Bonds4

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

ethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3360995) has the molecular formula C22H16N2O5S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is ethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3360995
Molecular FormulaC22H16N2O5S2
Molecular Weight452.51 g/mol
Exact Mass452.05
IUPAC Nameethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C
InChIInChI=1S/C22H16N2O5S2/c1-3-28-21(27)19-11(2)23-22(31-19)24-16(14-9-6-10-30-14)15-17(25)12-7-4-5-8-13(12)29-18(15)20(24)26/h4-10,16H,3H2,1-2H3
InChIKeyNBEQPTZJIRKPPX-UHFFFAOYSA-N
XLogP4.55
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[3,9-dioxo-1-(2-thienyl)-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2948147
ethyl 2-(3-hydroxy-5-(5-methyl-2-furyl)-2-oxo-4-(2-thienylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 4455427
methyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4526079
methyl 2-{(3E)-2-(4-ethoxyphenyl)-3-[hydroxy(5-methylfuran-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl}-4-methyl-1,3-thiazole-5-carboxylate
CID 4679126
methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15991337
2-(5-Acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 15991342
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-[4-(propan-2-yl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 3261396
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 3397594
ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3443012
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 4503329
methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4524696
methyl 2-[1-[4-(methoxycarbonyl)phenyl]-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4526078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,9-dioxo-1-thiophen-2-yl-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-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 3360995) is ethyl 2-(3,9-dioxo-1-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C.
What is the InChIKey of ethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NBEQPTZJIRKPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S2/c1-3-28-21(27)19-11(2)23-22(31-19)24-16(14-9-6-10-30-14)15-17(25)12-7-4-5-8-13(12)29-18(15)20(24)26/h4-10,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 4.55, 4 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-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3360995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).