methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate

C15H15N3O3S — CID 87926746

IUPACmethyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(Cc1csc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C15H15N3O3S/c1-21-15(20)18-12(14(19)17-7-6-16)8-10-9-22-13-5-3-2-4-11(10)13/h2-5,9,12H,7-8H2,1H3,(H,17,19)(H,18,20)
InChIKeyDBLZULKFBVTTFY-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.81
Rot. Bonds5

About methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate

methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 87926746) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID87926746
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Namemethyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(Cc1csc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C15H15N3O3S/c1-21-15(20)18-12(14(19)17-7-6-16)8-10-9-22-13-5-3-2-4-11(10)13/h2-5,9,12H,7-8H2,1H3,(H,17,19)(H,18,20)
InChIKeyDBLZULKFBVTTFY-UHFFFAOYSA-N
XLogP1.81
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140
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
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 23018427
3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide
CID 87927162
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 89380990
phenacyl (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11133951
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 91033245
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (CID 87926746) is methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is COC(=O)NC(Cc1csc2ccccc12)C(=O)NCC#N.
What is the InChIKey of methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is DBLZULKFBVTTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-21-15(20)18-12(14(19)17-7-6-16)8-10-9-22-13-5-3-2-4-11(10)13/h2-5,9,12H,7-8H2,1H3,(H,17,19)(H,18,20).
What are the key properties of methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 317.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87926746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).