propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate

C15H17NO3S2 — CID 19901141

IUPACpropan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate
SMILESCC(C)OC(=O)C(C(=O)NCc1ccccc1)=C1SCS1
InChIInChI=1S/C15H17NO3S2/c1-10(2)19-14(18)12(15-20-9-21-15)13(17)16-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyBLHZRYIYQRSUAN-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.90
Rot. Bonds5

About propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate

propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate (PubChem CID 19901141) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate
PubChem CID19901141
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Namepropan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate
SMILESCC(C)OC(=O)C(C(=O)NCc1ccccc1)=C1SCS1
InChIInChI=1S/C15H17NO3S2/c1-10(2)19-14(18)12(15-20-9-21-15)13(17)16-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyBLHZRYIYQRSUAN-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-[(2S)-2-hydroxypropyl]oxamide
CID 6593599
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218
N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide
CID 41000595
propan-2-yl N-(benzylsulfamoyl)carbamate
CID 117060358
N-benzyl-2-methylpropanamide;methane
CID 160760567
ethane;propan-2-yl 2-oxo-2-(4-phenylbutylamino)acetate
CID 145065927
N'-benzyloxamide
CID 561416
N-benzyl-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
CID 57050332
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
3-hydroxybutyl N-benzylcarbamate
CID 142744474

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate?
The IUPAC name of propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate (CID 19901141) is propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate?
The canonical SMILES for propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate is CC(C)OC(=O)C(C(=O)NCc1ccccc1)=C1SCS1.
What is the InChIKey of propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate?
The InChIKey is BLHZRYIYQRSUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-10(2)19-14(18)12(15-20-9-21-15)13(17)16-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate?
propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate has a molecular weight of 323.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate is sourced from PubChem (CID 19901141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).