N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide

C22H23N3O3S — CID 2160486

IUPACN-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(OC(C)C)cc2)CS(=O)C3)cc1
InChIInChI=1S/C22H23N3O3S/c1-14(2)28-18-10-6-16(7-11-18)22(26)23-21-19-12-29(27)13-20(19)24-25(21)17-8-4-15(3)5-9-17/h4-11,14H,12-13H2,1-3H3,(H,23,26)
InChIKeyYIXPKRARHKYCJL-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.98
Rot. Bonds5

About N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide

N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide (PubChem CID 2160486) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide
PubChem CID2160486
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(OC(C)C)cc2)CS(=O)C3)cc1
InChIInChI=1S/C22H23N3O3S/c1-14(2)28-18-10-6-16(7-11-18)22(26)23-21-19-12-29(27)13-20(19)24-25(21)17-8-4-15(3)5-9-17/h4-11,14H,12-13H2,1-3H3,(H,23,26)
InChIKeyYIXPKRARHKYCJL-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide (CID 2160486) is N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(OC(C)C)cc2)CS(=O)C3)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide?
The InChIKey is YIXPKRARHKYCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14(2)28-18-10-6-16(7-11-18)22(26)23-21-19-12-29(27)13-20(19)24-25(21)17-8-4-15(3)5-9-17/h4-11,14H,12-13H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide?
N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide has a molecular weight of 409.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 2160486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).