methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C19H17FN2O4S — CID 654940

IUPACmethyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C19H17FN2O4S/c1-19(18(25)26-2)14-13(15(21-19)12-4-3-9-27-12)16(23)22(17(14)24)11-7-5-10(20)6-8-11/h3-9,13-15,21H,1-2H3
InChIKeyUAQUHXAYVUOFLR-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.27
Rot. Bonds3

About methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 654940) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID654940
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Namemethyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C19H17FN2O4S/c1-19(18(25)26-2)14-13(15(21-19)12-4-3-9-27-12)16(23)22(17(14)24)11-7-5-10(20)6-8-11/h3-9,13-15,21H,1-2H3
InChIKeyUAQUHXAYVUOFLR-UHFFFAOYSA-N
XLogP2.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 654940) is methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21.
What is the InChIKey of methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is UAQUHXAYVUOFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-19(18(25)26-2)14-13(15(21-19)12-4-3-9-27-12)16(23)22(17(14)24)11-7-5-10(20)6-8-11/h3-9,13-15,21H,1-2H3.
What are the key properties of methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 654940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).