4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide

C21H24N4O2S — CID 12986173

IUPAC4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide
SMILESCCNC(=O)N1N=C(c2ccc(NC(C)=O)cc2)c2cc(SC)ccc2C1C
InChIInChI=1S/C21H24N4O2S/c1-5-22-21(27)25-13(2)18-11-10-17(28-4)12-19(18)20(24-25)15-6-8-16(9-7-15)23-14(3)26/h6-13H,5H2,1-4H3,(H,22,27)(H,23,26)
InChIKeyDLCUXRSGGAFPDS-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.23
Rot. Bonds4

About 4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide

4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide (PubChem CID 12986173) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide
PubChem CID12986173
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide
SMILESCCNC(=O)N1N=C(c2ccc(NC(C)=O)cc2)c2cc(SC)ccc2C1C
InChIInChI=1S/C21H24N4O2S/c1-5-22-21(27)25-13(2)18-11-10-17(28-4)12-19(18)20(24-25)15-6-8-16(9-7-15)23-14(3)26/h6-13H,5H2,1-4H3,(H,22,27)(H,23,26)
InChIKeyDLCUXRSGGAFPDS-UHFFFAOYSA-N
XLogP4.23
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide?
The IUPAC name of 4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide (CID 12986173) is 4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide.
What is the SMILES notation for 4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide?
The canonical SMILES for 4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide is CCNC(=O)N1N=C(c2ccc(NC(C)=O)cc2)c2cc(SC)ccc2C1C.
What is the InChIKey of 4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide?
The InChIKey is DLCUXRSGGAFPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-5-22-21(27)25-13(2)18-11-10-17(28-4)12-19(18)20(24-25)15-6-8-16(9-7-15)23-14(3)26/h6-13H,5H2,1-4H3,(H,22,27)(H,23,26).
What are the key properties of 4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide?
4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide is sourced from PubChem (CID 12986173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).