2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide

C18H15N5O4S — CID 137294307

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H15N5O4S/c1-22(8-13-19-12-6-7-28-15(12)17(26)20-13)14(24)9-23-18(27)11-5-3-2-4-10(11)16(25)21-23/h2-7H,8-9H2,1H3,(H,21,25)(H,19,20,26)
InChIKeyFXPPSHOPINJOKS-UHFFFAOYSA-N
MW397.42 g/mol
LogP0.65
Rot. Bonds4

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 137294307) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
PubChem CID137294307
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H15N5O4S/c1-22(8-13-19-12-6-7-28-15(12)17(26)20-13)14(24)9-23-18(27)11-5-3-2-4-10(11)16(25)21-23/h2-7H,8-9H2,1H3,(H,21,25)(H,19,20,26)
InChIKeyFXPPSHOPINJOKS-UHFFFAOYSA-N
XLogP0.65
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylsulfanylacetamide
CID 137294321
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
CID 135893882
N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135926950
2-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 135985121
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135887606
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide
CID 135857813
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 137294411
2-amino-N-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethyl]acetamide
CID 135968768
N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
CID 135968758
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
CID 134023520
4-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]naphthalene-1-carboxamide
CID 135926948

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide (CID 137294307) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The InChIKey is FXPPSHOPINJOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-22(8-13-19-12-6-7-28-15(12)17(26)20-13)14(24)9-23-18(27)11-5-3-2-4-10(11)16(25)21-23/h2-7H,8-9H2,1H3,(H,21,25)(H,19,20,26).
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 397.42 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 137294307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).