[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone

C25H26N4O4S2 — CID 2014815

IUPAC[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1
InChIInChI=1S/C25H26N4O4S2/c1-17-6-4-5-7-22(17)29-25-21(18(2)26-29)16-23(34-25)24(30)27-12-14-28(15-13-27)35(31,32)20-10-8-19(33-3)9-11-20/h4-11,16H,12-15H2,1-3H3
InChIKeyPYYIGFBIYNSVHU-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.86
Rot. Bonds5

About [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 2014815) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID2014815
Molecular FormulaC25H26N4O4S2
Molecular Weight510.64 g/mol
Exact Mass510.14
IUPAC Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1
InChIInChI=1S/C25H26N4O4S2/c1-17-6-4-5-7-22(17)29-25-21(18(2)26-29)16-23(34-25)24(30)27-12-14-28(15-13-27)35(31,32)20-10-8-19(33-3)9-11-20/h4-11,16H,12-15H2,1-3H3
InChIKeyPYYIGFBIYNSVHU-UHFFFAOYSA-N
XLogP3.86
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 139014614
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 1076000
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2037070
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 138994139
(4-cyclohexylpiperazin-1-yl)-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2009988
3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazole-5-carboxylic acid
CID 16637061
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2004901
[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 166287493
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2030782
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
CID 42571680
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 55704356
(4-ethyl-5-propylthiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26260997

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 2014815) is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is PYYIGFBIYNSVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S2/c1-17-6-4-5-7-22(17)29-25-21(18(2)26-29)16-23(34-25)24(30)27-12-14-28(15-13-27)35(31,32)20-10-8-19(33-3)9-11-20/h4-11,16H,12-15H2,1-3H3.
What are the key properties of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 510.64 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 2014815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).