N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide

C19H21N3O2S — CID 55778041

IUPACN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NC(c2cccs2)C(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C19H21N3O2S/c1-19(2,3)16(14-10-7-11-25-14)20-17(23)15-12-8-5-6-9-13(12)18(24)22(4)21-15/h5-11,16H,1-4H3,(H,20,23)
InChIKeyMSVWYTXJZBLSTI-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.51
Rot. Bonds3

About N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide

N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 55778041) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID55778041
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NC(c2cccs2)C(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C19H21N3O2S/c1-19(2,3)16(14-10-7-11-25-14)20-17(23)15-12-8-5-6-9-13(12)18(24)22(4)21-15/h5-11,16H,1-4H3,(H,20,23)
InChIKeyMSVWYTXJZBLSTI-UHFFFAOYSA-N
XLogP3.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide (CID 55778041) is N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)NC(c2cccs2)C(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is MSVWYTXJZBLSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-19(2,3)16(14-10-7-11-25-14)20-17(23)15-12-8-5-6-9-13(12)18(24)22(4)21-15/h5-11,16H,1-4H3,(H,20,23).
What are the key properties of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide?
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55778041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).