(2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

C22H22N4O3S3 — CID 34918862

IUPAC(2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESC[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C22H22N4O3S3/c1-14-10-15-11-16(32(23,28)29)6-7-18(15)25(14)13-22(27)26-19(21-5-3-9-31-21)12-17(24-26)20-4-2-8-30-20/h2-9,11,14,19H,10,12-13H2,1H3,(H2,23,28,29)/t14-,19+/m0/s1
InChIKeyRQQRPZANHKRQQE-IFXJQAMLSA-N
MW486.64 g/mol
LogP3.59
Rot. Bonds5

About (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

(2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 34918862) has the molecular formula C22H22N4O3S3 and a molecular weight of 486.64 g/mol. Its IUPAC name is (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
PubChem CID34918862
Molecular FormulaC22H22N4O3S3
Molecular Weight486.64 g/mol
Exact Mass486.09
IUPAC Name(2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESC[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C22H22N4O3S3/c1-14-10-15-11-16(32(23,28)29)6-7-18(15)25(14)13-22(27)26-19(21-5-3-9-31-21)12-17(24-26)20-4-2-8-30-20/h2-9,11,14,19H,10,12-13H2,1H3,(H2,23,28,29)/t14-,19+/m0/s1
InChIKeyRQQRPZANHKRQQE-IFXJQAMLSA-N
XLogP3.59
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide with MolForge

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Related Compounds

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42984310
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]acetamide
CID 98678027
2-methyl-1-[2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 46662706
3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41117291
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 41217656
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 39975545
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 27071830
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827500

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (CID 34918862) is (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1.
What is the InChIKey of (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is RQQRPZANHKRQQE-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H22N4O3S3/c1-14-10-15-11-16(32(23,28)29)6-7-18(15)25(14)13-22(27)26-19(21-5-3-9-31-21)12-17(24-26)20-4-2-8-30-20/h2-9,11,14,19H,10,12-13H2,1H3,(H2,23,28,29)/t14-,19+/m0/s1.
What are the key properties of (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
(2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 486.64 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 34918862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).