N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide

C21H19N3O3S — CID 172671769

IUPACN-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCSc1cccc(-c2ccc3c(c2)C(NC(=O)c2ccc(=O)[nH]n2)CCO3)c1
InChIInChI=1S/C21H19N3O3S/c1-28-15-4-2-3-13(11-15)14-5-7-19-16(12-14)17(9-10-27-19)22-21(26)18-6-8-20(25)24-23-18/h2-8,11-12,17H,9-10H2,1H3,(H,22,26)(H,24,25)
InChIKeyFDHPWFSUDMKPRJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.41
Rot. Bonds4

About N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide

N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 172671769) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID172671769
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCSc1cccc(-c2ccc3c(c2)C(NC(=O)c2ccc(=O)[nH]n2)CCO3)c1
InChIInChI=1S/C21H19N3O3S/c1-28-15-4-2-3-13(11-15)14-5-7-19-16(12-14)17(9-10-27-19)22-21(26)18-6-8-20(25)24-23-18/h2-8,11-12,17H,9-10H2,1H3,(H,22,26)(H,24,25)
InChIKeyFDHPWFSUDMKPRJ-UHFFFAOYSA-N
XLogP3.41
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 30602468
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 155945827
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 75444696
N-[6-(4-ethylphenyl)-3,4-dihydro-2H-chromen-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 172672021
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 94526998
5-cyclopropyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrazole-3-carboxamide
CID 94179713
N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 108734133
N-(3,4-dihydro-2H-chromen-4-yl)-N-methyl-6-oxo-1H-pyridazine-3-carboxamide
CID 110750957
methyl 2-[3-[4-[(1-methylpyrrole-2-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]phenyl]acetate
CID 172669078
N-[6-(2,4-dimethylphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 172670199
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
N-(7-methoxy-3,4-dihydro-2H-chromen-4-yl)-4,5-dimethylpyridine-2-carboxamide
CID 136564096

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide (CID 172671769) is N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide is CSc1cccc(-c2ccc3c(c2)C(NC(=O)c2ccc(=O)[nH]n2)CCO3)c1.
What is the InChIKey of N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is FDHPWFSUDMKPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-28-15-4-2-3-13(11-15)14-5-7-19-16(12-14)17(9-10-27-19)22-21(26)18-6-8-20(25)24-23-18/h2-8,11-12,17H,9-10H2,1H3,(H,22,26)(H,24,25).
What are the key properties of N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 172671769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).