N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide

C17H17N3O3S — CID 131893914

IUPACN-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N(CCCO)Cc1cccs1
InChIInChI=1S/C17H17N3O3S/c21-9-4-8-20(11-12-5-3-10-24-12)17(23)15-13-6-1-2-7-14(13)16(22)19-18-15/h1-3,5-7,10,21H,4,8-9,11H2,(H,19,22)
InChIKeyPSGYUDWJRMNNMI-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.01
Rot. Bonds6

About N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide

N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide (PubChem CID 131893914) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide
PubChem CID131893914
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N(CCCO)Cc1cccs1
InChIInChI=1S/C17H17N3O3S/c21-9-4-8-20(11-12-5-3-10-24-12)17(23)15-13-6-1-2-7-14(13)16(22)19-18-15/h1-3,5-7,10,21H,4,8-9,11H2,(H,19,22)
InChIKeyPSGYUDWJRMNNMI-UHFFFAOYSA-N
XLogP2.01
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-ethyl-4-oxo-3H-phthalazine-1-carboxamide
CID 5220186
N-benzyl-4-oxo-N-propyl-3H-phthalazine-1-carboxamide
CID 31739910
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide
CID 18567084
N-propan-2-yl-N-(thiophen-2-ylmethyl)-1H-indazole-3-carboxamide
CID 61394676
N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 79377425
N-(2-ethoxyethyl)-N-ethyl-4-oxo-3H-phthalazine-1-carboxamide
CID 63691834
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 32567639
4-bromo-N-ethyl-5-propan-2-yl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
CID 56563157
N-(2-methoxyethyl)-N-(2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 32953564
ethyl 2-[ethyl-(4-oxo-3H-phthalazine-1-carbonyl)amino]acetate
CID 78901933
2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
N-methyl-4-oxo-N-pyridin-4-yl-3H-phthalazine-1-carboxamide
CID 106936708

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide (CID 131893914) is N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide is O=C(c1n[nH]c(=O)c2ccccc12)N(CCCO)Cc1cccs1.
What is the InChIKey of N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide?
The InChIKey is PSGYUDWJRMNNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-9-4-8-20(11-12-5-3-10-24-12)17(23)15-13-6-1-2-7-14(13)16(22)19-18-15/h1-3,5-7,10,21H,4,8-9,11H2,(H,19,22).
What are the key properties of N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide?
N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-4-oxo-N-(thiophen-2-ylmethyl)-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 131893914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).