4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide

C24H33N3O2S — CID 11883591

IUPAC4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)C[S@@](=O)C3)CC1
InChIInChI=1S/C24H33N3O2S/c1-4-5-6-18-8-10-19(11-9-18)24(28)25-23-20-14-30(29)15-21(20)26-27(23)22-12-7-16(2)13-17(22)3/h7,12-13,18-19H,4-6,8-11,14-15H2,1-3H3,(H,25,28)/t18?,19?,30-/m0/s1
InChIKeyLQPMEALSAOWXEF-ILPUNINZSA-N
MW427.61 g/mol
LogP5.19
Rot. Bonds6

About 4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide

4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 11883591) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID11883591
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)C[S@@](=O)C3)CC1
InChIInChI=1S/C24H33N3O2S/c1-4-5-6-18-8-10-19(11-9-18)24(28)25-23-20-14-30(29)15-21(20)26-27(23)22-12-7-16(2)13-17(22)3/h7,12-13,18-19H,4-6,8-11,14-15H2,1-3H3,(H,25,28)/t18?,19?,30-/m0/s1
InChIKeyLQPMEALSAOWXEF-ILPUNINZSA-N
XLogP5.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 11883591) is 4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)C[S@@](=O)C3)CC1.
What is the InChIKey of 4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is LQPMEALSAOWXEF-ILPUNINZSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-4-5-6-18-8-10-19(11-9-18)24(28)25-23-20-14-30(29)15-21(20)26-27(23)22-12-7-16(2)13-17(22)3/h7,12-13,18-19H,4-6,8-11,14-15H2,1-3H3,(H,25,28)/t18?,19?,30-/m0/s1.
What are the key properties of 4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide?
4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 427.61 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(5S)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11883591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).