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

C19H18N2O4S — CID 646138

IUPACmethyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C19H18N2O4S/c1-21-16(22)13-14(17(21)23)19(18(24)25-2,11-7-4-3-5-8-11)20-15(13)12-9-6-10-26-12/h3-10,13-15,20H,1-2H3
InChIKeyISDWVUPBHPGSMC-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.69
Rot. Bonds3

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

methyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 646138) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID646138
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C19H18N2O4S/c1-21-16(22)13-14(17(21)23)19(18(24)25-2,11-7-4-3-5-8-11)20-15(13)12-9-6-10-26-12/h3-10,13-15,20H,1-2H3
InChIKeyISDWVUPBHPGSMC-UHFFFAOYSA-N
XLogP1.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.69
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 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 646138) is methyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4,6-dioxo-3-phenyl-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(C)C(=O)C21.
What is the InChIKey of methyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is ISDWVUPBHPGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-21-16(22)13-14(17(21)23)19(18(24)25-2,11-7-4-3-5-8-11)20-15(13)12-9-6-10-26-12/h3-10,13-15,20H,1-2H3.
What are the key properties of methyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 646138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).