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

C21H17N3O5S2 — CID 20970007

IUPAC6-[[5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccc(CN3C(=O)c4cccnc4C3=O)s1)CCO2
InChIInChI=1S/C21H17N3O5S2/c1-13-4-6-17-16(11-13)24(9-10-29-17)31(27,28)18-7-5-14(30-18)12-23-20(25)15-3-2-8-22-19(15)21(23)26/h2-8,11H,9-10,12H2,1H3
InChIKeyUYSMORVDZQNQGC-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.84
Rot. Bonds4

About 6-[[5-[(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-[(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 20970007) has the molecular formula C21H17N3O5S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 6-[[5-[(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-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20970007
Molecular FormulaC21H17N3O5S2
Molecular Weight455.52 g/mol
Exact Mass455.06
IUPAC Name6-[[5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccc(CN3C(=O)c4cccnc4C3=O)s1)CCO2
InChIInChI=1S/C21H17N3O5S2/c1-13-4-6-17-16(11-13)24(9-10-29-17)31(27,28)18-7-5-14(30-18)12-23-20(25)15-3-2-8-22-19(15)21(23)26/h2-8,11H,9-10,12H2,1H3
InChIKeyUYSMORVDZQNQGC-UHFFFAOYSA-N
XLogP2.84
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[5-[(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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Related Compounds

5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(furan-2-YL)methyl]thiophene-2-sulfonamide
CID 20917681
6-{[3-(3,4-Dihydro-2H-1,4-benzoxazine-4-sulfonyl)-4-methoxyphenyl]methyl}-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20939726
6-({4-[(6-Methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20969983
6-({4-Methoxy-3-[(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20939724
6-{[4-(3,4-Dihydro-2H-1,4-benzoxazine-4-sulfonyl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20969986
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(5-methylfuran-2-YL)methyl]thiophene-2-sulfonamide
CID 20917744
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(furan-2-YL)methyl]-N-methylthiophene-2-sulfonamide
CID 20917770
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(furan-2-YL)methyl]-2-methoxy-N-methylbenzene-1-sulfonamide
CID 20923199
6-({4-Methoxy-3-[(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20939725
6-({4-[(2-Methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20969985
6-({4-[(6-Chloro-3,4-dihydro-2H-1,4-benzoxazin-4-YL)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20969991
6-((5-((2-Methyl-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)sulfonyl)thiophen-2-yl)methyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 20970008

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(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-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20970007) is 6-[[5-[(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-[(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-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(CN3C(=O)c4cccnc4C3=O)s1)CCO2.
What is the InChIKey of 6-[[5-[(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 UYSMORVDZQNQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S2/c1-13-4-6-17-16(11-13)24(9-10-29-17)31(27,28)18-7-5-14(30-18)12-23-20(25)15-3-2-8-22-19(15)21(23)26/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 6-[[5-[(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-[(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 455.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(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 20970007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).