[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C21H19NO3S2 — CID 8819527

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H19NO3S2/c1-15(20(23)22(2)16-8-4-3-5-9-16)25-21(24)18(19-11-7-13-27-19)14-17-10-6-12-26-17/h3-15H,1-2H3/b18-14+/t15-/m1/s1
InChIKeyQNRHUKAFRUPGAL-LWFDYCOSSA-N
MW397.52 g/mol
LogP4.94
Rot. Bonds6

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 8819527) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID8819527
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H19NO3S2/c1-15(20(23)22(2)16-8-4-3-5-9-16)25-21(24)18(19-11-7-13-27-19)14-17-10-6-12-26-17/h3-15H,1-2H3/b18-14+/t15-/m1/s1
InChIKeyQNRHUKAFRUPGAL-LWFDYCOSSA-N
XLogP4.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819586
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938647
[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 7416764
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2363127
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate
CID 5220025
[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24687899
N-methyl-2-oxo-N-phenyl-2-thiophen-2-ylacetamide
CID 82118278
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3961553
methyl 2-phenyl-3-thiophen-2-ylprop-2-enoate
CID 2764285
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626159
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560149
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550102

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 8819527) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is C[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is QNRHUKAFRUPGAL-LWFDYCOSSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-15(20(23)22(2)16-8-4-3-5-9-16)25-21(24)18(19-11-7-13-27-19)14-17-10-6-12-26-17/h3-15H,1-2H3/b18-14+/t15-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 397.52 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8819527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).