6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C23H21N3O5S2 — CID 20970005

IUPAC6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCCC1CN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c2cc(C)ccc2O1
InChIInChI=1S/C23H21N3O5S2/c1-3-15-12-26(18-11-14(2)6-8-19(18)31-15)33(29,30)20-9-7-16(32-20)13-25-22(27)17-5-4-10-24-21(17)23(25)28/h4-11,15H,3,12-13H2,1-2H3
InChIKeySAGFJGPOWDTQLL-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.61
Rot. Bonds5

About 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20970005) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20970005
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCCC1CN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c2cc(C)ccc2O1
InChIInChI=1S/C23H21N3O5S2/c1-3-15-12-26(18-11-14(2)6-8-19(18)31-15)33(29,30)20-9-7-16(32-20)13-25-22(27)17-5-4-10-24-21(17)23(25)28/h4-11,15H,3,12-13H2,1-2H3
InChIKeySAGFJGPOWDTQLL-UHFFFAOYSA-N
XLogP3.61
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20970005) is 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is CCC1CN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c2cc(C)ccc2O1.
What is the InChIKey of 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is SAGFJGPOWDTQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-3-15-12-26(18-11-14(2)6-8-19(18)31-15)33(29,30)20-9-7-16(32-20)13-25-22(27)17-5-4-10-24-21(17)23(25)28/h4-11,15H,3,12-13H2,1-2H3.
What are the key properties of 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 483.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20970005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).