6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one

C23H25N3O2S — CID 159807289

IUPAC6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one
SMILESCCCOc1ccc(S)cc1-c1cn(C)c(=O)c2ccc(C(=CN)/C=N/C)cc12
InChIInChI=1S/C23H25N3O2S/c1-4-9-28-22-8-6-17(29)11-20(22)21-14-26(3)23(27)18-7-5-15(10-19(18)21)16(12-24)13-25-2/h5-8,10-14,29H,4,9,24H2,1-3H3/b16-12?,25-13+
InChIKeyXBEHUQROKZUPTE-AQIWCZFTSA-N
MW407.54 g/mol
LogP4.28
Rot. Bonds6

About 6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one

6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one (PubChem CID 159807289) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one
PubChem CID159807289
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one
SMILESCCCOc1ccc(S)cc1-c1cn(C)c(=O)c2ccc(C(=CN)/C=N/C)cc12
InChIInChI=1S/C23H25N3O2S/c1-4-9-28-22-8-6-17(29)11-20(22)21-14-26(3)23(27)18-7-5-15(10-19(18)21)16(12-24)13-25-2/h5-8,10-14,29H,4,9,24H2,1-3H3/b16-12?,25-13+
InChIKeyXBEHUQROKZUPTE-AQIWCZFTSA-N
XLogP4.28
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one
CID 134310906
4-(5-dimethylsilyl-2-propoxyphenyl)-6-(1-imino-3-methyliminopropan-2-yl)-2-methylisoquinolin-1-one
CID 137330563
4-[2-(2-aminoethoxy)-5-ethylsulfanylphenyl]-2-methyl-6-[(E)-1-(methylamino)prop-1-en-2-yl]isoquinolin-1-one
CID 134310741
3,4-dipropoxybenzenethiol
CID 28939740
4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021678
1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid
CID 146546210
4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid
CID 115063526
4-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022109
5-methyl-7-(5-methylsulfonyl-2-propoxyphenyl)-[1,3]oxazolo[5,4-c]pyridin-4-one
CID 118028193
[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid
CID 118021606
2-[1-amino-3-(methoxymethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 174270625
2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one
CID 134311454

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one?
The IUPAC name of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one (CID 159807289) is 6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one.
What is the SMILES notation for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one?
The canonical SMILES for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one is CCCOc1ccc(S)cc1-c1cn(C)c(=O)c2ccc(C(=CN)/C=N/C)cc12.
What is the InChIKey of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one?
The InChIKey is XBEHUQROKZUPTE-AQIWCZFTSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-4-9-28-22-8-6-17(29)11-20(22)21-14-26(3)23(27)18-7-5-15(10-19(18)21)16(12-24)13-25-2/h5-8,10-14,29H,4,9,24H2,1-3H3/b16-12?,25-13+.
What are the key properties of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one?
6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one has a molecular weight of 407.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methyl-4-(2-propoxy-5-sulfanylphenyl)isoquinolin-1-one is sourced from PubChem (CID 159807289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).