1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one

C20H24N2O4S — CID 138637631

IUPAC1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one
SMILESCCC(CO)(CO)C(=O)N1CC2=C(CN(Sc3ccc4occc4c3)C2)C1
InChIInChI=1S/C20H24N2O4S/c1-2-20(12-23,13-24)19(25)21-8-15-10-22(11-16(15)9-21)27-17-3-4-18-14(7-17)5-6-26-18/h3-7,23-24H,2,8-13H2,1H3
InChIKeyUGRLFUGARMTULB-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.28
Rot. Bonds6

About 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one

1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one (PubChem CID 138637631) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one.

Molecular Properties

Compound Name1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one
PubChem CID138637631
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one
SMILESCCC(CO)(CO)C(=O)N1CC2=C(CN(Sc3ccc4occc4c3)C2)C1
InChIInChI=1S/C20H24N2O4S/c1-2-20(12-23,13-24)19(25)21-8-15-10-22(11-16(15)9-21)27-17-3-4-18-14(7-17)5-6-26-18/h3-7,23-24H,2,8-13H2,1H3
InChIKeyUGRLFUGARMTULB-UHFFFAOYSA-N
XLogP2.28
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one?
The IUPAC name of 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one (CID 138637631) is 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one.
What is the SMILES notation for 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one?
The canonical SMILES for 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one is CCC(CO)(CO)C(=O)N1CC2=C(CN(Sc3ccc4occc4c3)C2)C1.
What is the InChIKey of 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one?
The InChIKey is UGRLFUGARMTULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-2-20(12-23,13-24)19(25)21-8-15-10-22(11-16(15)9-21)27-17-3-4-18-14(7-17)5-6-26-18/h3-7,23-24H,2,8-13H2,1H3.
What are the key properties of 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one?
1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one has a molecular weight of 388.49 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzofuran-5-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-bis(hydroxymethyl)butan-1-one is sourced from PubChem (CID 138637631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).