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

C25H29N3O3S — CID 139307090

IUPAC(2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one
SMILESCC1(C)CNc2cc(SN3CC4=C(C3)CN(C(=O)[C@H](CO)c3ccccc3)C4)ccc2O1
InChIInChI=1S/C25H29N3O3S/c1-25(2)16-26-22-10-20(8-9-23(22)31-25)32-28-13-18-11-27(12-19(18)14-28)24(30)21(15-29)17-6-4-3-5-7-17/h3-10,21,26,29H,11-16H2,1-2H3/t21-/m1/s1
InChIKeyGONRVJSPBNUMQS-OAQYLSRUSA-N
MW451.59 g/mol
LogP3.51
Rot. Bonds5

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

(2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one (PubChem CID 139307090) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is (2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one
PubChem CID139307090
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name(2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one
SMILESCC1(C)CNc2cc(SN3CC4=C(C3)CN(C(=O)[C@H](CO)c3ccccc3)C4)ccc2O1
InChIInChI=1S/C25H29N3O3S/c1-25(2)16-26-22-10-20(8-9-23(22)31-25)32-28-13-18-11-27(12-19(18)14-28)24(30)21(15-29)17-6-4-3-5-7-17/h3-10,21,26,29H,11-16H2,1-2H3/t21-/m1/s1
InChIKeyGONRVJSPBNUMQS-OAQYLSRUSA-N
XLogP3.51
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.51
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 (2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one (CID 139307090) is (2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one is CC1(C)CNc2cc(SN3CC4=C(C3)CN(C(=O)[C@H](CO)c3ccccc3)C4)ccc2O1.
What is the InChIKey of (2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one?
The InChIKey is GONRVJSPBNUMQS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-25(2)16-26-22-10-20(8-9-23(22)31-25)32-28-13-18-11-27(12-19(18)14-28)24(30)21(15-29)17-6-4-3-5-7-17/h3-10,21,26,29H,11-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one?
(2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one has a molecular weight of 451.59 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 139307090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).