4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide

C15H12N6O2S — CID 67965252

IUPAC4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide
SMILESNC(=O)c1nnc2[nH]ccc2c1Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C15H12N6O2S/c16-14(23)13-12(8-3-4-17-15(8)21-20-13)18-7-1-2-10-9(5-7)19-11(22)6-24-10/h1-5H,6H2,(H2,16,23)(H,19,22)(H2,17,18,21)
InChIKeyDEMPGGQRAFHWCC-UHFFFAOYSA-N
MW340.37 g/mol
LogP1.84
Rot. Bonds3

About 4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide

4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide (PubChem CID 67965252) has the molecular formula C15H12N6O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide
PubChem CID67965252
Molecular FormulaC15H12N6O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide
SMILESNC(=O)c1nnc2[nH]ccc2c1Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C15H12N6O2S/c16-14(23)13-12(8-3-4-17-15(8)21-20-13)18-7-1-2-10-9(5-7)19-11(22)6-24-10/h1-5H,6H2,(H2,16,23)(H,19,22)(H2,17,18,21)
InChIKeyDEMPGGQRAFHWCC-UHFFFAOYSA-N
XLogP1.84
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide?
The IUPAC name of 4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide (CID 67965252) is 4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide?
The canonical SMILES for 4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide is NC(=O)c1nnc2[nH]ccc2c1Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide?
The InChIKey is DEMPGGQRAFHWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O2S/c16-14(23)13-12(8-3-4-17-15(8)21-20-13)18-7-1-2-10-9(5-7)19-11(22)6-24-10/h1-5H,6H2,(H2,16,23)(H,19,22)(H2,17,18,21).
What are the key properties of 4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide?
4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide has a molecular weight of 340.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide is sourced from PubChem (CID 67965252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).