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

C21H14N2O5S2 — CID 2948147

IUPACmethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C
InChIInChI=1S/C21H14N2O5S2/c1-10-18(20(26)27-2)30-21(22-10)23-15(13-8-5-9-29-13)14-16(24)11-6-3-4-7-12(11)28-17(14)19(23)25/h3-9,15H,1-2H3
InChIKeyMDSJSNCABOJXGM-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.16
Rot. Bonds3

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

methyl 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 2948147) has the molecular formula C21H14N2O5S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is methyl 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 Namemethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2948147
Molecular FormulaC21H14N2O5S2
Molecular Weight438.49 g/mol
Exact Mass438.03
IUPAC Namemethyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C
InChIInChI=1S/C21H14N2O5S2/c1-10-18(20(26)27-2)30-21(22-10)23-15(13-8-5-9-29-13)14-16(24)11-6-3-4-7-12(11)28-17(14)19(23)25/h3-9,15H,1-2H3
InChIKeyMDSJSNCABOJXGM-UHFFFAOYSA-N
XLogP4.16
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 2948147) is methyl 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 methyl 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 methyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C.
What is the InChIKey of methyl 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 MDSJSNCABOJXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5S2/c1-10-18(20(26)27-2)30-21(22-10)23-15(13-8-5-9-29-13)14-16(24)11-6-3-4-7-12(11)28-17(14)19(23)25/h3-9,15H,1-2H3.
What are the key properties of methyl 2-(3,9-dioxo-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
methyl 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 438.49 g/mol, XLogP of 4.16, 3 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-thiophen-2-yl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2948147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).