2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone

C20H18N6O3S2 — CID 156875728

IUPAC2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1C(N)C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1
InChIInChI=1S/C20H18N6O3S2/c1-12-15(3-2-6-22-12)19(21)20(27)25-8-13-9-26(24-17(13)10-25)31(28,29)14-4-5-16-18(7-14)30-11-23-16/h2-7,9,11,19H,8,10,21H2,1H3
InChIKeyGQHQBOGMRHMMIC-UHFFFAOYSA-N
MW454.54 g/mol
LogP1.98
Rot. Bonds4

About 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone

2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 156875728) has the molecular formula C20H18N6O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
PubChem CID156875728
Molecular FormulaC20H18N6O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC Name2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1C(N)C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1
InChIInChI=1S/C20H18N6O3S2/c1-12-15(3-2-6-22-12)19(21)20(27)25-8-13-9-26(24-17(13)10-25)31(28,29)14-4-5-16-18(7-14)30-11-23-16/h2-7,9,11,19H,8,10,21H2,1H3
InChIKeyGQHQBOGMRHMMIC-UHFFFAOYSA-N
XLogP1.98
TPSA124.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone (CID 156875728) is 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone is Cc1ncccc1C(N)C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1.
What is the InChIKey of 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The InChIKey is GQHQBOGMRHMMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S2/c1-12-15(3-2-6-22-12)19(21)20(27)25-8-13-9-26(24-17(13)10-25)31(28,29)14-4-5-16-18(7-14)30-11-23-16/h2-7,9,11,19H,8,10,21H2,1H3.
What are the key properties of 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone?
2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 454.54 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 156875728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).