3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one

C17H16FN3O3S — CID 169262616

IUPAC3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCNSNc1nccc(Cc2c(C)c3ccc(O)cc3oc2=O)c1F
InChIInChI=1S/C17H16FN3O3S/c1-9-12-4-3-11(22)8-14(12)24-17(23)13(9)7-10-5-6-20-16(15(10)18)21-25-19-2/h3-6,8,19,22H,7H2,1-2H3,(H,20,21)
InChIKeyTWOIYXSHMOQKAA-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.13
Rot. Bonds5

About 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one

3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 169262616) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one
PubChem CID169262616
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCNSNc1nccc(Cc2c(C)c3ccc(O)cc3oc2=O)c1F
InChIInChI=1S/C17H16FN3O3S/c1-9-12-4-3-11(22)8-14(12)24-17(23)13(9)7-10-5-6-20-16(15(10)18)21-25-19-2/h3-6,8,19,22H,7H2,1-2H3,(H,20,21)
InChIKeyTWOIYXSHMOQKAA-UHFFFAOYSA-N
XLogP3.13
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one
CID 169262604
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
[3-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 165147885
[4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
CID 169116478
7-cyclopropyloxy-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262607
CID 88930307
CID 88930307
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4,6-dimethyl-7-pyrimidin-2-yloxychromen-2-one
CID 24754286
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one (CID 169262616) is 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one is CNSNc1nccc(Cc2c(C)c3ccc(O)cc3oc2=O)c1F.
What is the InChIKey of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is TWOIYXSHMOQKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-9-12-4-3-11(22)8-14(12)24-17(23)13(9)7-10-5-6-20-16(15(10)18)21-25-19-2/h3-6,8,19,22H,7H2,1-2H3,(H,20,21).
What are the key properties of 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one?
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 361.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 169262616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).