2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C26H24N6O5S — CID 118339394

IUPAC2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C1NC(=O)/C(=C\c2cc(OCc3ccco3)nc(N3CC4CN(C(=O)Nc5ccccc5)CC4C3)n2)S1
InChIInChI=1S/C26H24N6O5S/c33-23-21(38-26(35)30-23)9-19-10-22(37-15-20-7-4-8-36-20)29-24(27-19)31-11-16-13-32(14-17(16)12-31)25(34)28-18-5-2-1-3-6-18/h1-10,16-17H,11-15H2,(H,28,34)(H,30,33,35)/b21-9+
InChIKeyWXKGTZUEMPEMHM-ZVBGSRNCSA-N
MW532.58 g/mol
LogP3.57
Rot. Bonds6

About 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 118339394) has the molecular formula C26H24N6O5S and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID118339394
Molecular FormulaC26H24N6O5S
Molecular Weight532.58 g/mol
Exact Mass532.15
IUPAC Name2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C1NC(=O)/C(=C\c2cc(OCc3ccco3)nc(N3CC4CN(C(=O)Nc5ccccc5)CC4C3)n2)S1
InChIInChI=1S/C26H24N6O5S/c33-23-21(38-26(35)30-23)9-19-10-22(37-15-20-7-4-8-36-20)29-24(27-19)31-11-16-13-32(14-17(16)12-31)25(34)28-18-5-2-1-3-6-18/h1-10,16-17H,11-15H2,(H,28,34)(H,30,33,35)/b21-9+
InChIKeyWXKGTZUEMPEMHM-ZVBGSRNCSA-N
XLogP3.57
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 118339394) is 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C1NC(=O)/C(=C\c2cc(OCc3ccco3)nc(N3CC4CN(C(=O)Nc5ccccc5)CC4C3)n2)S1.
What is the InChIKey of 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is WXKGTZUEMPEMHM-ZVBGSRNCSA-N. The full InChI is InChI=1S/C26H24N6O5S/c33-23-21(38-26(35)30-23)9-19-10-22(37-15-20-7-4-8-36-20)29-24(27-19)31-11-16-13-32(14-17(16)12-31)25(34)28-18-5-2-1-3-6-18/h1-10,16-17H,11-15H2,(H,28,34)(H,30,33,35)/b21-9+.
What are the key properties of 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 118339394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).