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2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide

C21H21N5O3S — CID 135857813

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide
SMILESCCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C21H21N5O3S/c1-3-9-25(11-17-22-16-8-10-30-19(16)20(28)23-17)18(27)12-26-21(29)15-7-5-4-6-14(15)13(2)24-26/h4-8,10H,3,9,11-12H2,1-2H3,(H,22,23,28)
InChIKeyNVSXUJRBCNTLFT-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.44
Rot. Bonds6

About 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide

2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide (PubChem CID 135857813) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide
PubChem CID135857813
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide
SMILESCCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C21H21N5O3S/c1-3-9-25(11-17-22-16-8-10-30-19(16)20(28)23-17)18(27)12-26-21(29)15-7-5-4-6-14(15)13(2)24-26/h4-8,10H,3,9,11-12H2,1-2H3,(H,22,23,28)
InChIKeyNVSXUJRBCNTLFT-UHFFFAOYSA-N
XLogP2.44
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide?
The IUPAC name of 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide (CID 135857813) is 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide.
What is the SMILES notation for 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide?
The canonical SMILES for 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide is CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Cn1nc(C)c2ccccc2c1=O.
What is the InChIKey of 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide?
The InChIKey is NVSXUJRBCNTLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-3-9-25(11-17-22-16-8-10-30-19(16)20(28)23-17)18(27)12-26-21(29)15-7-5-4-6-14(15)13(2)24-26/h4-8,10H,3,9,11-12H2,1-2H3,(H,22,23,28).
What are the key properties of 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide?
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide has a molecular weight of 423.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide is sourced from PubChem (CID 135857813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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