5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

C17H21N3O2S — CID 138637458

IUPAC5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCC1(C)CNc2cc(SN3CC4=C(CN(C=O)C4)C3)ccc2O1
InChIInChI=1S/C17H21N3O2S/c1-17(2)10-18-15-5-14(3-4-16(15)22-17)23-20-8-12-6-19(11-21)7-13(12)9-20/h3-5,11,18H,6-10H2,1-2H3
InChIKeyIKVLDCICPGLZSK-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.36
Rot. Bonds3

About 5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (PubChem CID 138637458) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
PubChem CID138637458
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCC1(C)CNc2cc(SN3CC4=C(CN(C=O)C4)C3)ccc2O1
InChIInChI=1S/C17H21N3O2S/c1-17(2)10-18-15-5-14(3-4-16(15)22-17)23-20-8-12-6-19(11-21)7-13(12)9-20/h3-5,11,18H,6-10H2,1-2H3
InChIKeyIKVLDCICPGLZSK-UHFFFAOYSA-N
XLogP2.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (CID 138637458) is 5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is CC1(C)CNc2cc(SN3CC4=C(CN(C=O)C4)C3)ccc2O1.
What is the InChIKey of 5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The InChIKey is IKVLDCICPGLZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-17(2)10-18-15-5-14(3-4-16(15)22-17)23-20-8-12-6-19(11-21)7-13(12)9-20/h3-5,11,18H,6-10H2,1-2H3.
What are the key properties of 5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde has a molecular weight of 331.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is sourced from PubChem (CID 138637458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).