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

C17H17NO3S2 — CID 8819586

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)NC1CC1
InChIInChI=1S/C17H17NO3S2/c1-11(16(19)18-12-6-7-12)21-17(20)14(15-5-3-9-23-15)10-13-4-2-8-22-13/h2-5,8-12H,6-7H2,1H3,(H,18,19)/b14-10+/t11-/m1/s1
InChIKeyMGKCDFBBAGEXJQ-ZTMOJVSCSA-N
MW347.46 g/mol
LogP3.56
Rot. Bonds6

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

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 8819586) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID8819586
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)NC1CC1
InChIInChI=1S/C17H17NO3S2/c1-11(16(19)18-12-6-7-12)21-17(20)14(15-5-3-9-23-15)10-13-4-2-8-22-13/h2-5,8-12H,6-7H2,1H3,(H,18,19)/b14-10+/t11-/m1/s1
InChIKeyMGKCDFBBAGEXJQ-ZTMOJVSCSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate with MolForge

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Related Compounds

[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 7416764
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819527
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate
CID 5220025
[(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-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3961553
(2-oxooxolan-3-yl) 2,3-dithiophen-2-ylprop-2-enoate
CID 3626958
[(3R)-2-oxooxolan-3-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2360279
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938647
[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470115
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448203
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 55380108
[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 3220263

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 8819586) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is C[C@@H](OC(=O)/C(=C/c1cccs1)c1cccs1)C(=O)NC1CC1.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is MGKCDFBBAGEXJQ-ZTMOJVSCSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-11(16(19)18-12-6-7-12)21-17(20)14(15-5-3-9-23-15)10-13-4-2-8-22-13/h2-5,8-12H,6-7H2,1H3,(H,18,19)/b14-10+/t11-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 347.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8819586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).