6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine

C15H19N3OS — CID 138637555

IUPAC6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCN1CC2=C(C1)CN(Sc1ccc3c(c1)NCCO3)C2
InChIInChI=1S/C15H19N3OS/c1-17-7-11-9-18(10-12(11)8-17)20-13-2-3-15-14(6-13)16-4-5-19-15/h2-3,6,16H,4-5,7-10H2,1H3
InChIKeyQTRZFSFCOGIART-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.06
Rot. Bonds2

About 6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine

6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 138637555) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID138637555
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCN1CC2=C(C1)CN(Sc1ccc3c(c1)NCCO3)C2
InChIInChI=1S/C15H19N3OS/c1-17-7-11-9-18(10-12(11)8-17)20-13-2-3-15-14(6-13)16-4-5-19-15/h2-3,6,16H,4-5,7-10H2,1H3
InChIKeyQTRZFSFCOGIART-UHFFFAOYSA-N
XLogP2.06
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 138637555) is 6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine is CN1CC2=C(C1)CN(Sc1ccc3c(c1)NCCO3)C2.
What is the InChIKey of 6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is QTRZFSFCOGIART-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-17-7-11-9-18(10-12(11)8-17)20-13-2-3-15-14(6-13)16-4-5-19-15/h2-3,6,16H,4-5,7-10H2,1H3.
What are the key properties of 6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine?
6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 289.40 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 138637555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).