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

C18H14ClN3O3S — CID 5084952

IUPACN-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C18H14ClN3O3S/c19-13-6-8-14(9-7-13)22-17(15-10-26(24,25)11-16(15)21-22)20-18(23)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)
InChIKeyPDKDXCLNKCKSBW-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.21
Rot. Bonds3

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

N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 5084952) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID5084952
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC NameN-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C18H14ClN3O3S/c19-13-6-8-14(9-7-13)22-17(15-10-26(24,25)11-16(15)21-22)20-18(23)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)
InChIKeyPDKDXCLNKCKSBW-UHFFFAOYSA-N
XLogP3.21
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
3-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 4127266
4-chloro-N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4583154
4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5101582
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 16807892
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 41048989
(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 40782968
3-methyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5066283
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
CID 40868993
4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3352737
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 4230853

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 5084952) is N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccccc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is PDKDXCLNKCKSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c19-13-6-8-14(9-7-13)22-17(15-10-26(24,25)11-16(15)21-22)20-18(23)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23).
What are the key properties of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 387.85 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 5084952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).