3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one

C24H27N3O3S — CID 138637324

IUPAC3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one
SMILESCN1CCOc2ccc(SN3CC4=C(C3)CN(C(=O)C(CO)c3ccccc3)C4)cc21
InChIInChI=1S/C24H27N3O3S/c1-25-9-10-30-23-8-7-20(11-22(23)25)31-27-14-18-12-26(13-19(18)15-27)24(29)21(16-28)17-5-3-2-4-6-17/h2-8,11,21,28H,9-10,12-16H2,1H3
InChIKeyIAQWSZZWRZVKRS-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.75
Rot. Bonds5

About 3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one

3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one (PubChem CID 138637324) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one
PubChem CID138637324
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one
SMILESCN1CCOc2ccc(SN3CC4=C(C3)CN(C(=O)C(CO)c3ccccc3)C4)cc21
InChIInChI=1S/C24H27N3O3S/c1-25-9-10-30-23-8-7-20(11-22(23)25)31-27-14-18-12-26(13-19(18)15-27)24(29)21(16-28)17-5-3-2-4-6-17/h2-8,11,21,28H,9-10,12-16H2,1H3
InChIKeyIAQWSZZWRZVKRS-UHFFFAOYSA-N
XLogP2.75
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
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 3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one?
The IUPAC name of 3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one (CID 138637324) is 3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one?
The canonical SMILES for 3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one is CN1CCOc2ccc(SN3CC4=C(C3)CN(C(=O)C(CO)c3ccccc3)C4)cc21.
What is the InChIKey of 3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one?
The InChIKey is IAQWSZZWRZVKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-25-9-10-30-23-8-7-20(11-22(23)25)31-27-14-18-12-26(13-19(18)15-27)24(29)21(16-28)17-5-3-2-4-6-17/h2-8,11,21,28H,9-10,12-16H2,1H3.
What are the key properties of 3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one?
3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one has a molecular weight of 437.57 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 138637324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).