methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate

C16H15N3O4S — CID 87927140

IUPACmethyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC(Cc1csc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C16H15N3O4S/c1-23-16(22)15(21)19-12(14(20)18-7-6-17)8-10-9-24-13-5-3-2-4-11(10)13/h2-5,9,12H,7-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyOMIWKMHMJINPMN-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.74
Rot. Bonds5

About methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate

methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate (PubChem CID 87927140) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
PubChem CID87927140
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Namemethyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC(Cc1csc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C16H15N3O4S/c1-23-16(22)15(21)19-12(14(20)18-7-6-17)8-10-9-24-13-5-3-2-4-11(10)13/h2-5,9,12H,7-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyOMIWKMHMJINPMN-UHFFFAOYSA-N
XLogP0.74
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
CID 87927479
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87926948
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 23018427
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 89380990
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide
CID 87927162
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-methoxyacetamide
CID 121023374
N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide
CID 115188332

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate (CID 87927140) is methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate is COC(=O)C(=O)NC(Cc1csc2ccccc12)C(=O)NCC#N.
What is the InChIKey of methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate?
The InChIKey is OMIWKMHMJINPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-23-16(22)15(21)19-12(14(20)18-7-6-17)8-10-9-24-13-5-3-2-4-11(10)13/h2-5,9,12H,7-8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate?
methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate has a molecular weight of 345.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 87927140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).