methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate

C16H19NO2S — CID 11514788

IUPACmethyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate
SMILESCC[C@H](C)[C@@H]1NC(=S)c2ccccc2/C1=C/C(=O)OC
InChIInChI=1S/C16H19NO2S/c1-4-10(2)15-13(9-14(18)19-3)11-7-5-6-8-12(11)16(20)17-15/h5-10,15H,4H2,1-3H3,(H,17,20)/b13-9-/t10-,15-/m0/s1
InChIKeyYLNXWVUYSRBCRE-OEGXXLOMSA-N
MW289.40 g/mol
LogP2.94
Rot. Bonds3

About methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate

methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate (PubChem CID 11514788) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate
PubChem CID11514788
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate
SMILESCC[C@H](C)[C@@H]1NC(=S)c2ccccc2/C1=C/C(=O)OC
InChIInChI=1S/C16H19NO2S/c1-4-10(2)15-13(9-14(18)19-3)11-7-5-6-8-12(11)16(20)17-15/h5-10,15H,4H2,1-3H3,(H,17,20)/b13-9-/t10-,15-/m0/s1
InChIKeyYLNXWVUYSRBCRE-OEGXXLOMSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate
CID 73049977
(2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 69237139
2-[[2-[[2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 69237147
(2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide
CID 67103114
methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate
CID 101203831
2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid
CID 67103223
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[(3S)-1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 91035701
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate
CID 10959370
methyl (2R)-2-anilinobutanoate
CID 51891380
3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide
CID 163292576
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate (CID 11514788) is methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate is CC[C@H](C)[C@@H]1NC(=S)c2ccccc2/C1=C/C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate?
The InChIKey is YLNXWVUYSRBCRE-OEGXXLOMSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-10(2)15-13(9-14(18)19-3)11-7-5-6-8-12(11)16(20)17-15/h5-10,15H,4H2,1-3H3,(H,17,20)/b13-9-/t10-,15-/m0/s1.
What are the key properties of methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate?
methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate has a molecular weight of 289.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate is sourced from PubChem (CID 11514788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).