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

C20H18ClN3O4S — CID 3235673

IUPACN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C20H18ClN3O4S/c1-28-16-7-5-13(6-8-16)9-19(25)22-20-17-11-29(26,27)12-18(17)23-24(20)15-4-2-3-14(21)10-15/h2-8,10H,9,11-12H2,1H3,(H,22,25)
InChIKeyUQPJIEPIJCFWDQ-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.14
Rot. Bonds5

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

N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 3235673) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID3235673
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C20H18ClN3O4S/c1-28-16-7-5-13(6-8-16)9-19(25)22-20-17-11-29(26,27)12-18(17)23-24(20)15-4-2-3-14(21)10-15/h2-8,10H,9,11-12H2,1H3,(H,22,25)
InChIKeyUQPJIEPIJCFWDQ-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
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]-3,3-dimethylbutanamide
CID 16812404
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 40869059
2-(3,4-dimethoxyphenyl)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 4622423
4-chloro-N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4583154
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
CID 5002346
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-phenylbutanamide
CID 40869190
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 4181234
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 5170335
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 4230853
N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide
CID 41326248
3-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 4127266
N'-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 41325919

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide (CID 3235673) is N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is UQPJIEPIJCFWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-28-16-7-5-13(6-8-16)9-19(25)22-20-17-11-29(26,27)12-18(17)23-24(20)15-4-2-3-14(21)10-15/h2-8,10H,9,11-12H2,1H3,(H,22,25).
What are the key properties of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide?
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 431.90 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3235673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).