N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide

C18H15N3O2S — CID 27856338

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O2S/c22-17-12-6-2-1-5-11(12)16(20-21-17)18(23)19-14-9-10-24-15-8-4-3-7-13(14)15/h1-8,14H,9-10H2,(H,19,23)(H,21,22)/t14-/m1/s1
InChIKeyQHRUDZDPLYOMBS-CQSZACIVSA-N
MW337.40 g/mol
LogP2.89
Rot. Bonds2

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 27856338) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID27856338
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H15N3O2S/c22-17-12-6-2-1-5-11(12)16(20-21-17)18(23)19-14-9-10-24-15-8-4-3-7-13(14)15/h1-8,14H,9-10H2,(H,19,23)(H,21,22)/t14-/m1/s1
InChIKeyQHRUDZDPLYOMBS-CQSZACIVSA-N
XLogP2.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-phthalazine-1-carboxamide
CID 2374073
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-phthalazine-1-carboxamide
CID 5094185
N-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 154842859
4-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-1,2,5-oxadiazole-3-carboxamide
CID 62687957
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 24503448
N-[(1S,2R)-2-methylcyclopentyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 95386223
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-1H-pyridine-3-carboxamide
CID 103336899
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976311
N-cyclopentyloxy-4-oxo-3H-phthalazine-1-carboxamide
CID 83202693
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-iodobenzamide
CID 51173241
4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-3H-phthalazine-1-carboxamide
CID 45178007
N-(1-cyclopropylethyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43400571

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide (CID 27856338) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide is O=C(N[C@@H]1CCSc2ccccc21)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is QHRUDZDPLYOMBS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-17-12-6-2-1-5-11(12)16(20-21-17)18(23)19-14-9-10-24-15-8-4-3-7-13(14)15/h1-8,14H,9-10H2,(H,19,23)(H,21,22)/t14-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 27856338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).