N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide

C23H27N3O3S — CID 3503963

IUPACN-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C24CC5CC(CC(C5)C2)C4)CS(=O)(=O)C3)cc1
InChIInChI=1S/C23H27N3O3S/c1-14-2-4-18(5-3-14)26-21(19-12-30(28,29)13-20(19)25-26)24-22(27)23-9-15-6-16(10-23)8-17(7-15)11-23/h2-5,15-17H,6-13H2,1H3,(H,24,27)
InChIKeyVXPSKHCOGZRETE-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.76
Rot. Bonds3

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

N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide (PubChem CID 3503963) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide
PubChem CID3503963
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C24CC5CC(CC(C5)C2)C4)CS(=O)(=O)C3)cc1
InChIInChI=1S/C23H27N3O3S/c1-14-2-4-18(5-3-14)26-21(19-12-30(28,29)13-20(19)25-26)24-22(27)23-9-15-6-16(10-23)8-17(7-15)11-23/h2-5,15-17H,6-13H2,1H3,(H,24,27)
InChIKeyVXPSKHCOGZRETE-UHFFFAOYSA-N
XLogP3.76
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.76
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)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide (CID 3503963) is N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide is Cc1ccc(-n2nc3c(c2NC(=O)C24CC5CC(CC(C5)C2)C4)CS(=O)(=O)C3)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide?
The InChIKey is VXPSKHCOGZRETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-14-2-4-18(5-3-14)26-21(19-12-30(28,29)13-20(19)25-26)24-22(27)23-9-15-6-16(10-23)8-17(7-15)11-23/h2-5,15-17H,6-13H2,1H3,(H,24,27).
What are the key properties of N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide?
N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 3503963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).