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

C24H20N2O4S — CID 3217526

IUPACmethyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C24H20N2O4S/c1-30-23(29)24(15-9-4-2-5-10-15)19-18(20(25-24)17-13-8-14-31-17)21(27)26(22(19)28)16-11-6-3-7-12-16/h2-14,18-20,25H,1H3
InChIKeyQBTIXQCPRPBTAH-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.27
Rot. Bonds4

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

methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217526) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217526
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Namemethyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C24H20N2O4S/c1-30-23(29)24(15-9-4-2-5-10-15)19-18(20(25-24)17-13-8-14-31-17)21(27)26(22(19)28)16-11-6-3-7-12-16/h2-14,18-20,25H,1H3
InChIKeyQBTIXQCPRPBTAH-UHFFFAOYSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217526) is methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is QBTIXQCPRPBTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-30-23(29)24(15-9-4-2-5-10-15)19-18(20(25-24)17-13-8-14-31-17)21(27)26(22(19)28)16-11-6-3-7-12-16/h2-14,18-20,25H,1H3.
What are the key properties of methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dioxo-3,5-diphenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).