N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C22H23N3O4S — CID 55451386

IUPACN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NC2CCS(=O)(=O)c3ccccc32)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O4S/c1-14(2)13-25-22(27)16-8-4-3-7-15(16)20(24-25)21(26)23-18-11-12-30(28,29)19-10-6-5-9-17(18)19/h3-10,14,18H,11-13H2,1-2H3,(H,23,26)
InChIKeyCBENSDMLZYCGOG-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.70
Rot. Bonds4

About N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 55451386) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID55451386
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NC2CCS(=O)(=O)c3ccccc32)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O4S/c1-14(2)13-25-22(27)16-8-4-3-7-15(16)20(24-25)21(26)23-18-11-12-30(28,29)19-10-6-5-9-17(18)19/h3-10,14,18H,11-13H2,1-2H3,(H,23,26)
InChIKeyCBENSDMLZYCGOG-UHFFFAOYSA-N
XLogP2.70
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide with MolForge

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119458817
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 8939443
N-(3-methylpiperidin-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 120557452
3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide
CID 55501814
N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 17409229
N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51222711
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55710882
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9087740
N-(2-amino-1-cyclohexylethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119591581
3-(2-methylpropyl)-4-oxo-N-(2-piperidin-3-ylethyl)phthalazine-1-carboxamide
CID 119558691
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 55451386) is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NC2CCS(=O)(=O)c3ccccc32)c2ccccc2c1=O.
What is the InChIKey of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is CBENSDMLZYCGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14(2)13-25-22(27)16-8-4-3-7-15(16)20(24-25)21(26)23-18-11-12-30(28,29)19-10-6-5-9-17(18)19/h3-10,14,18H,11-13H2,1-2H3,(H,23,26).
What are the key properties of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55451386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).