N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide

C13H11N3O4S — CID 60704916

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H11N3O4S/c17-12-10-4-2-1-3-9(10)11(15-16-12)13(18)14-8-5-6-21(19,20)7-8/h1-6,8H,7H2,(H,14,18)(H,16,17)
InChIKeyQOSPSMWSPYZEEP-UHFFFAOYSA-N
MW305.31 g/mol
LogP-0.04
Rot. Bonds2

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 60704916) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID60704916
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H11N3O4S/c17-12-10-4-2-1-3-9(10)11(15-16-12)13(18)14-8-5-6-21(19,20)7-8/h1-6,8H,7H2,(H,14,18)(H,16,17)
InChIKeyQOSPSMWSPYZEEP-UHFFFAOYSA-N
XLogP-0.04
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide (CID 60704916) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide is O=C(NC1C=CS(=O)(=O)C1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is QOSPSMWSPYZEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c17-12-10-4-2-1-3-9(10)11(15-16-12)13(18)14-8-5-6-21(19,20)7-8/h1-6,8H,7H2,(H,14,18)(H,16,17).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 305.31 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 60704916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).