5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione

C10H12N5O2S- — CID 163845689

IUPAC5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
SMILESCN1C=N[N-]N1CN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C10H12N5O2S/c1-13-5-11-12-15(13)6-14-9(16)4-8-7(10(14)17)2-3-18-8/h4-5,7H,2-3,6H2,1H3/q-1
InChIKeySRMUOMJQVLJHSV-UHFFFAOYSA-N
MW266.31 g/mol
LogP0.34
Rot. Bonds2

About 5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione

5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione (PubChem CID 163845689) has the molecular formula C10H12N5O2S- and a molecular weight of 266.31 g/mol. Its IUPAC name is 5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione.

Molecular Properties

Compound Name5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
PubChem CID163845689
Molecular FormulaC10H12N5O2S-
Molecular Weight266.31 g/mol
Exact Mass266.07
IUPAC Name5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
SMILESCN1C=N[N-]N1CN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C10H12N5O2S/c1-13-5-11-12-15(13)6-14-9(16)4-8-7(10(14)17)2-3-18-8/h4-5,7H,2-3,6H2,1H3/q-1
InChIKeySRMUOMJQVLJHSV-UHFFFAOYSA-N
XLogP0.34
TPSA70.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-methyl-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 163845688

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The IUPAC name of 5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione (CID 163845689) is 5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione.
What is the SMILES notation for 5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The canonical SMILES for 5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione is CN1C=N[N-]N1CN1C(=O)C=C2SCCC2C1=O.
What is the InChIKey of 5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The InChIKey is SRMUOMJQVLJHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N5O2S/c1-13-5-11-12-15(13)6-14-9(16)4-8-7(10(14)17)2-3-18-8/h4-5,7H,2-3,6H2,1H3/q-1.
What are the key properties of 5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione has a molecular weight of 266.31 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methyl-1,2,4-triaza-3-azanidacyclopent-4-en-2-yl)methyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione is sourced from PubChem (CID 163845689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).