(2S)-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 156875978

IUPAC(2S)-2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1[C@H](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/t19-/m0/s1
InChIKeyGQHQBOGMRHMMIC-IBGZPJMESA-N
MW454.54 g/mol
LogP1.98
Rot. Bonds4

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

(2S)-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 156875978) has the molecular formula C20H18N6O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID156875978
Molecular FormulaC20H18N6O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC Name(2S)-2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1[C@H](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/t19-/m0/s1
InChIKeyGQHQBOGMRHMMIC-IBGZPJMESA-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 (2S)-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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Related Compounds

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
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 156875806
tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate
CID 166772733
(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one
CID 156876015
[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone
CID 156875683
[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone
CID 156875988
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one
CID 168755264
[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone
CID 156875997
(2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
CID 156876021
2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
CID 166772778
(2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one
CID 166782734
(2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
CID 156875734

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 156875978) is (2S)-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 (2S)-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 (2S)-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 Cc1ncccc1[C@H](N)C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1.
What is the InChIKey of (2S)-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-IBGZPJMESA-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/t19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone?
(2S)-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 (2S)-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 156875978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).