(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide

C20H18ClN3O4S — CID 40782968

IUPAC(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
SMILESC[C@@H](Oc1ccccc1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2
InChIInChI=1S/C20H18ClN3O4S/c1-13(28-16-5-3-2-4-6-16)20(25)22-19-17-11-29(26,27)12-18(17)23-24(19)15-9-7-14(21)8-10-15/h2-10,13H,11-12H2,1H3,(H,22,25)/t13-/m1/s1
InChIKeyWGSKTHAVXTWUFL-CYBMUJFWSA-N
MW431.90 g/mol
LogP3.36
Rot. Bonds5

About (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide

(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide (PubChem CID 40782968) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
PubChem CID40782968
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
SMILESC[C@@H](Oc1ccccc1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2
InChIInChI=1S/C20H18ClN3O4S/c1-13(28-16-5-3-2-4-6-16)20(25)22-19-17-11-29(26,27)12-18(17)23-24(19)15-9-7-14(21)8-10-15/h2-10,13H,11-12H2,1H3,(H,22,25)/t13-/m1/s1
InChIKeyWGSKTHAVXTWUFL-CYBMUJFWSA-N
XLogP3.36
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 5170335
(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 41048989
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 7096442
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
(2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 11883550
N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41326143
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
CID 40868993
N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
CID 41427001
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)butanamide
CID 3563915
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-2-carboxamide
CID 5077987
N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 16813150

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The IUPAC name of (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide (CID 40782968) is (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide.
What is the SMILES notation for (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The canonical SMILES for (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide is C[C@@H](Oc1ccccc1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2.
What is the InChIKey of (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The InChIKey is WGSKTHAVXTWUFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-13(28-16-5-3-2-4-6-16)20(25)22-19-17-11-29(26,27)12-18(17)23-24(19)15-9-7-14(21)8-10-15/h2-10,13H,11-12H2,1H3,(H,22,25)/t13-/m1/s1.
What are the key properties of (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide has a molecular weight of 431.90 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide is sourced from PubChem (CID 40782968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).