N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide

C28H19FN4O3S2 — CID 2545581

IUPACN-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(c3cccc4cccnc34)S(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/C28H19FN4O3S2/c1-18-23-17-25(37-28(23)32(31-18)21-14-12-20(29)13-15-21)27(34)33(38(35,36)22-9-3-2-4-10-22)24-11-5-7-19-8-6-16-30-26(19)24/h2-17H,1H3
InChIKeyLSOHLPQORPLODZ-UHFFFAOYSA-N
MW542.62 g/mol
LogP6.12
Rot. Bonds5

About N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide

N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 2545581) has the molecular formula C28H19FN4O3S2 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID2545581
Molecular FormulaC28H19FN4O3S2
Molecular Weight542.62 g/mol
Exact Mass542.09
IUPAC NameN-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(c3cccc4cccnc34)S(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/C28H19FN4O3S2/c1-18-23-17-25(37-28(23)32(31-18)21-14-12-20(29)13-15-21)27(34)33(38(35,36)22-9-3-2-4-10-22)24-11-5-7-19-8-6-16-30-26(19)24/h2-17H,1H3
InChIKeyLSOHLPQORPLODZ-UHFFFAOYSA-N
XLogP6.12
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 1194114
N-benzyl-1-(4-fluorophenyl)-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 27665838
1-(4-fluorophenyl)-3-methyl-N-pyridin-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 18107121
1-(4-fluorophenyl)-N-[2-(4-methoxyphenoxy)ethyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 55369409
1-(4-fluorophenyl)-3-methyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 95053217
N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 18272883
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16575164
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 18277666
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 27788265
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2037070
N-(3-fluorophenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53008862
1-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78794561

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide (CID 2545581) is N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(c3cccc4cccnc34)S(=O)(=O)c3ccccc3)cc12.
What is the InChIKey of N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is LSOHLPQORPLODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O3S2/c1-18-23-17-25(37-28(23)32(31-18)21-14-12-20(29)13-15-21)27(34)33(38(35,36)22-9-3-2-4-10-22)24-11-5-7-19-8-6-16-30-26(19)24/h2-17H,1H3.
What are the key properties of N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide?
N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 2545581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).