N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C24H26N4O5S2 — CID 4621626

IUPACN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C24H26N4O5S2/c1-16-5-8-19(13-17(16)2)28-23(21-14-34(30,31)15-22(21)26-28)25-24(29)18-6-9-20(10-7-18)35(32,33)27-11-3-4-12-27/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,25,29)
InChIKeyYQSLNLULPIPLPA-UHFFFAOYSA-N
MW514.63 g/mol
LogP2.95
Rot. Bonds5

About N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4621626) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4621626
Molecular FormulaC24H26N4O5S2
Molecular Weight514.63 g/mol
Exact Mass514.13
IUPAC NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C24H26N4O5S2/c1-16-5-8-19(13-17(16)2)28-23(21-14-34(30,31)15-22(21)26-28)25-24(29)18-6-9-20(10-7-18)35(32,33)27-11-3-4-12-27/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,25,29)
InChIKeyYQSLNLULPIPLPA-UHFFFAOYSA-N
XLogP2.95
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 5140928
4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 3332447
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide
CID 5111018
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
CID 4303783
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide
CID 5211081
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 3520469
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
4-methoxy-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5111017
4-chloro-N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4583154
N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 44907813
N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 2160476

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 4621626) is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)CS(=O)(=O)C3)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YQSLNLULPIPLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-16-5-8-19(13-17(16)2)28-23(21-14-34(30,31)15-22(21)26-28)25-24(29)18-6-9-20(10-7-18)35(32,33)27-11-3-4-12-27/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 514.63 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4621626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).