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

C22H24ClN3O2S — CID 41059977

IUPACN-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24ClN3O2S/c23-16-2-1-3-17(7-16)26-20(18-11-29(28)12-19(18)25-26)24-21(27)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,7,13-15H,4-6,8-12H2,(H,24,27)/t13?,14?,15?,22?,29-/m0/s1
InChIKeyRUVOBQKZPLJWTK-MIMSDNMLSA-N
MW429.97 g/mol
LogP4.44
Rot. Bonds3

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

N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide (PubChem CID 41059977) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide
PubChem CID41059977
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC NameN-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24ClN3O2S/c23-16-2-1-3-17(7-16)26-20(18-11-29(28)12-19(18)25-26)24-21(27)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,7,13-15H,4-6,8-12H2,(H,24,27)/t13?,14?,15?,22?,29-/m0/s1
InChIKeyRUVOBQKZPLJWTK-MIMSDNMLSA-N
XLogP4.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide (CID 41059977) is N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide is O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide?
The InChIKey is RUVOBQKZPLJWTK-MIMSDNMLSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c23-16-2-1-3-17(7-16)26-20(18-11-29(28)12-19(18)25-26)24-21(27)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,7,13-15H,4-6,8-12H2,(H,24,27)/t13?,14?,15?,22?,29-/m0/s1.
What are the key properties of N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide?
N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide has a molecular weight of 429.97 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 41059977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).