N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide

C21H23N3O5S — CID 33092006

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O5S/c1-2-10-24-20(25)18-8-4-3-7-17(18)19(22-24)21(26)23(13-16-6-5-11-29-16)15-9-12-30(27,28)14-15/h3-8,11,15H,2,9-10,12-14H2,1H3/t15-/m1/s1
InChIKeyRBBFIURYVVKIKU-OAHLLOKOSA-N
MW429.50 g/mol
LogP2.23
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 33092006) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID33092006
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O5S/c1-2-10-24-20(25)18-8-4-3-7-17(18)19(22-24)21(26)23(13-16-6-5-11-29-16)15-9-12-30(27,28)14-15/h3-8,11,15H,2,9-10,12-14H2,1H3/t15-/m1/s1
InChIKeyRBBFIURYVVKIKU-OAHLLOKOSA-N
XLogP2.23
TPSA102.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 9441718
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 7546676
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7390201
3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 3937702
N-[(3S)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 7379163
N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 17409229
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 8019928
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 4859439
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 40953097
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 102565822
2,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 35122106

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide (CID 33092006) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is RBBFIURYVVKIKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-2-10-24-20(25)18-8-4-3-7-17(18)19(22-24)21(26)23(13-16-6-5-11-29-16)15-9-12-30(27,28)14-15/h3-8,11,15H,2,9-10,12-14H2,1H3/t15-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 33092006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).