2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide

C20H20N4O3S — CID 43033936

IUPAC2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
SMILESCc1c(NC(=O)c2ccccc2SCC(N)=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20N4O3S/c1-13-18(20(27)24(23(13)2)14-8-4-3-5-9-14)22-19(26)15-10-6-7-11-16(15)28-12-17(21)25/h3-11H,12H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyDUGYHUBYCXHZOD-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.31
Rot. Bonds6

About 2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide

2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide (PubChem CID 43033936) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
PubChem CID43033936
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
SMILESCc1c(NC(=O)c2ccccc2SCC(N)=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20N4O3S/c1-13-18(20(27)24(23(13)2)14-8-4-3-5-9-14)22-19(26)15-10-6-7-11-16(15)28-12-17(21)25/h3-11H,12H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyDUGYHUBYCXHZOD-UHFFFAOYSA-N
XLogP2.31
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 22110859
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxybenzamide
CID 1043889
5-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylpyrazole-4-carboxamide
CID 110452089
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methoxynaphthalene-2-carboxamide
CID 1035119
2-(2,5-dimethylbenzoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 26003123
methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate
CID 78299893
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 985820
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pentanamide
CID 119261464
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide (CID 43033936) is 2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The canonical SMILES for 2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide is Cc1c(NC(=O)c2ccccc2SCC(N)=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The InChIKey is DUGYHUBYCXHZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-18(20(27)24(23(13)2)14-8-4-3-5-9-14)22-19(26)15-10-6-7-11-16(15)28-12-17(21)25/h3-11H,12H2,1-2H3,(H2,21,25)(H,22,26).
What are the key properties of 2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide has a molecular weight of 396.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide is sourced from PubChem (CID 43033936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).