propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate

C17H20N2O3S — CID 645845

IUPACpropan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C17H20N2O3S/c1-11(2)22-16(21)8-14(20)10-23-17-13(9-18)7-12-5-3-4-6-15(12)19-17/h7,11H,3-6,8,10H2,1-2H3
InChIKeyICEFPOBRJPBXFL-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.83
Rot. Bonds6

About propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate

propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 645845) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID645845
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Namepropan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C17H20N2O3S/c1-11(2)22-16(21)8-14(20)10-23-17-13(9-18)7-12-5-3-4-6-15(12)19-17/h7,11H,3-6,8,10H2,1-2H3
InChIKeyICEFPOBRJPBXFL-UHFFFAOYSA-N
XLogP2.83
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate (CID 645845) is propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate is CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is ICEFPOBRJPBXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(2)22-16(21)8-14(20)10-23-17-13(9-18)7-12-5-3-4-6-15(12)19-17/h7,11H,3-6,8,10H2,1-2H3.
What are the key properties of propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate?
propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 332.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 645845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).